4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid

C10H7F2NO3 — CID 118827832

IUPAC4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
SMILESCOc1cc(C#N)cc(C(F)F)c1C(=O)O
InChIInChI=1S/C10H7F2NO3/c1-16-7-3-5(4-13)2-6(9(11)12)8(7)10(14)15/h2-3,9H,1H3,(H,14,15)
InChIKeyHWJJSQWRXOPCKR-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.20
Rot. Bonds3

About 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid

4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid (PubChem CID 118827832) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid.

Molecular Properties

Compound Name4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
PubChem CID118827832
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
SMILESCOc1cc(C#N)cc(C(F)F)c1C(=O)O
InChIInChI=1S/C10H7F2NO3/c1-16-7-3-5(4-13)2-6(9(11)12)8(7)10(14)15/h2-3,9H,1H3,(H,14,15)
InChIKeyHWJJSQWRXOPCKR-UHFFFAOYSA-N
XLogP2.20
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid
CID 118838891
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
CID 118833498
2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid
CID 134651862
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
6-cyano-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid
CID 130078133
6-cyano-5-(difluoromethyl)-3-methoxypyridine-2-carboxylic acid
CID 130078126
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
2-amino-4-cyano-6-(difluoromethoxy)benzoic acid
CID 171022488
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
1-[2-(difluoromethyl)-4-fluoro-6-methoxyphenyl]ethanone
CID 131332595
2-cyano-6-(difluoromethyl)-5-methoxypyridine-3-carboxylic acid
CID 130078142

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid?
The IUPAC name of 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid (CID 118827832) is 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid.
What is the SMILES notation for 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid?
The canonical SMILES for 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid is COc1cc(C#N)cc(C(F)F)c1C(=O)O.
What is the InChIKey of 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid?
The InChIKey is HWJJSQWRXOPCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3/c1-16-7-3-5(4-13)2-6(9(11)12)8(7)10(14)15/h2-3,9H,1H3,(H,14,15).
What are the key properties of 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid?
4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid has a molecular weight of 227.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid is sourced from PubChem (CID 118827832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).