4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid

C10H7F2NO3 — CID 164945972

IUPAC4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid
SMILESCOc1c(F)c(C(=O)O)c(C)c(F)c1C#N
InChIInChI=1S/C10H7F2NO3/c1-4-6(10(14)15)8(12)9(16-2)5(3-13)7(4)11/h1-2H3,(H,14,15)
InChIKeyBVBKXNRGRWHQOS-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.85
Rot. Bonds2

About 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid

4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid (PubChem CID 164945972) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid.

Molecular Properties

Compound Name4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid
PubChem CID164945972
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid
SMILESCOc1c(F)c(C(=O)O)c(C)c(F)c1C#N
InChIInChI=1S/C10H7F2NO3/c1-4-6(10(14)15)8(12)9(16-2)5(3-13)7(4)11/h1-2H3,(H,14,15)
InChIKeyBVBKXNRGRWHQOS-UHFFFAOYSA-N
XLogP1.85
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
CID 23284714
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
2-(3,4-dicyano-2,5-difluoro-6-methoxyphenyl)acetic acid
CID 139844769
1-(2,6-difluoro-3,5-dimethoxy-4-methylphenyl)ethanone
CID 175220601
4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
CID 174602610
3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
CID 141020632
6-fluoro-2-methoxy-3-methylbenzoic acid
CID 84659421
1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one
CID 91055642
2,3,4,5,6-pentamethoxybenzoic acid
CID 623385
6-cyanobenzene-1,2,3,4,5-pentacarboxylic acid
CID 139992320
2,4-difluoro-6-methylbenzene-1,3,5-tricarbonitrile
CID 167515087
N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide
CID 86630810

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid?
The IUPAC name of 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid (CID 164945972) is 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid.
What is the SMILES notation for 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid?
The canonical SMILES for 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid is COc1c(F)c(C(=O)O)c(C)c(F)c1C#N.
What is the InChIKey of 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid?
The InChIKey is BVBKXNRGRWHQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3/c1-4-6(10(14)15)8(12)9(16-2)5(3-13)7(4)11/h1-2H3,(H,14,15).
What are the key properties of 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid?
4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid has a molecular weight of 227.17 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid is sourced from PubChem (CID 164945972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).