4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid

C9H3ClF3NO2 — CID 118845235

IUPAC4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H3ClF3NO2/c10-6-2-1-4(8(15)16)5(3-14)7(6)9(11,12)13/h1-2H,(H,15,16)
InChIKeyMYRGUOWDFYMERV-UHFFFAOYSA-N
MW249.57 g/mol
LogP2.93
Rot. Bonds1

About 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid

4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid (PubChem CID 118845235) has the molecular formula C9H3ClF3NO2 and a molecular weight of 249.57 g/mol. Its IUPAC name is 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
PubChem CID118845235
Molecular FormulaC9H3ClF3NO2
Molecular Weight249.57 g/mol
Exact Mass248.98
IUPAC Name4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H3ClF3NO2/c10-6-2-1-4(8(15)16)5(3-14)7(6)9(11,12)13/h1-2H,(H,15,16)
InChIKeyMYRGUOWDFYMERV-UHFFFAOYSA-N
XLogP2.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetic acid
CID 118799910
2,4-dichloro-3-(trifluoromethyl)benzoic acid
CID 11680461
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
CID 54115095
4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid
CID 118850917
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
CID 134628031
2-cyano-4-formyl-3-(trifluoromethyl)benzamide
CID 171011932
3-cyano-4-fluoro-2-(trifluoromethyl)benzamide
CID 171015989
6-acetyl-3-chloro-2-hydroxybenzonitrile
CID 171008954

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid (CID 118845235) is 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid is N#Cc1c(C(=O)O)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid?
The InChIKey is MYRGUOWDFYMERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF3NO2/c10-6-2-1-4(8(15)16)5(3-14)7(6)9(11,12)13/h1-2H,(H,15,16).
What are the key properties of 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid?
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid has a molecular weight of 249.57 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 118845235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).