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methyl 3-(cyclopropylamino)-2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate

methyl 3-(cyclopropylamino)-2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate

CAS: 105392-26-5

Formula: C14H12Cl2FNO3

SMILES: COC(=O)C(=CNC1CC1)C(=O)C1=CC(F)=C(Cl)C=C1Cl

IUPAC: methyl 3-(cyclopropylamino)-2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate

InChI: InChI=1S/C14H12Cl2FNO3/c1-21-14(20)9(6-18-7-2-3-7)13(19)8-4-12(17)11(16)5-10(8)15/h4-7,18H,2-3H2,1H3

Composition: C (50.63%), H (3.64%), Cl (21.35%), F (5.72%), N (4.22%), O (14.45%)

Molar Mass: 332.15

Atom Count: 33

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 331.0178268
Formal Charge 0
FSP3 0.29
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey YCDBNUJZSAFBIY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 77.4
Topological Polar Surface Area 55.4
Polarizability 29.69
Ring Count 2
Rotatable Bond Count 6

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