4-cyano-3-fluorophenyl 4-heptylbenzoate

4-cyano-3-fluorophenyl 4-heptylbenzoate

CAS: 86776-54-7

Formula: C21H22FNO2

SMILES: CCCCCCCC1=CC=C(C=C1)C(=O)OC1=CC=C(C#N)C(F)=C1

IUPAC: 4-cyano-3-fluorophenyl 4-heptylbenzoate

InChI: InChI=1S/C21H22FNO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)21(24)25-19-13-12-18(15-23)20(22)14-19/h8-14H,2-7H2,1H3

Composition: C (74.31%), H (6.53%), F (5.60%), N (4.13%), O (9.43%)

Molar Mass: 339.41

Atom Count: 47

Heavy Atom Count: 25

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	339.163457115
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	BJTUQNRKEMWBHS-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	96.45
Topological Polar Surface Area	50.09
Polarizability	36.77
Ring Count	2
Rotatable Bond Count	9

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