2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

CAS: 131401-56-4

Formula: C12H13F2NO3

SMILES: CCN(CC)C(=O)C1=C(F)C=CC(F)=C1C(O)=O

IUPAC: 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

InChI: InChI=1S/C12H13F2NO3/c1-3-15(4-2)11(16)9-7(13)5-6-8(14)10(9)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)

Composition: C (56.03%), H (5.09%), F (14.77%), N (5.45%), O (18.66%)

Molar Mass: 257.237

Atom Count: 31

Heavy Atom Count: 18

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	257.086349609
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	DYPGXWRGWRATMM-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	62.12
Topological Polar Surface Area	57.61
Polarizability	22.42
Ring Count	1
Rotatable Bond Count	4

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