4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid

C10H6F3NO3 — CID 118833498

IUPAC4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
SMILESCOc1cc(C#N)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H6F3NO3/c1-17-7-3-5(4-14)2-6(10(11,12)13)8(7)9(15)16/h2-3H,1H3,(H,15,16)
InChIKeyXFYTTXORHHQSDL-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.28
Rot. Bonds2

About 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid

4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid (PubChem CID 118833498) has the molecular formula C10H6F3NO3 and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
PubChem CID118833498
Molecular FormulaC10H6F3NO3
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Name4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
SMILESCOc1cc(C#N)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H6F3NO3/c1-17-7-3-5(4-14)2-6(10(11,12)13)8(7)9(15)16/h2-3H,1H3,(H,15,16)
InChIKeyXFYTTXORHHQSDL-UHFFFAOYSA-N
XLogP2.28
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
CID 83668804
4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
CID 118827832
3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
CID 106951147
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171008170
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315572
2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 82667545

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid (CID 118833498) is 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid is COc1cc(C#N)cc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid?
The InChIKey is XFYTTXORHHQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3/c1-17-7-3-5(4-14)2-6(10(11,12)13)8(7)9(15)16/h2-3H,1H3,(H,15,16).
What are the key properties of 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid?
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid has a molecular weight of 245.16 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 118833498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).