4-cyano-2,3-bis(trifluoromethyl)benzoic acid

C10H3F6NO2 — CID 118815279

IUPAC4-cyano-2,3-bis(trifluoromethyl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H3F6NO2/c11-9(12,13)6-4(3-17)1-2-5(8(18)19)7(6)10(14,15)16/h1-2H,(H,18,19)
InChIKeyCUIFFWIDSMMQHS-UHFFFAOYSA-N
MW283.13 g/mol
LogP3.29
Rot. Bonds1

About 4-cyano-2,3-bis(trifluoromethyl)benzoic acid

4-cyano-2,3-bis(trifluoromethyl)benzoic acid (PubChem CID 118815279) has the molecular formula C10H3F6NO2 and a molecular weight of 283.13 g/mol. Its IUPAC name is 4-cyano-2,3-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-cyano-2,3-bis(trifluoromethyl)benzoic acid
PubChem CID118815279
Molecular FormulaC10H3F6NO2
Molecular Weight283.13 g/mol
Exact Mass283.01
IUPAC Name4-cyano-2,3-bis(trifluoromethyl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H3F6NO2/c11-9(12,13)6-4(3-17)1-2-5(8(18)19)7(6)10(14,15)16/h1-2H,(H,18,19)
InChIKeyCUIFFWIDSMMQHS-UHFFFAOYSA-N
XLogP3.29
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid
CID 83668805
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
6-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 57347102
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 138110966

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2,3-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 4-cyano-2,3-bis(trifluoromethyl)benzoic acid (CID 118815279) is 4-cyano-2,3-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-cyano-2,3-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-cyano-2,3-bis(trifluoromethyl)benzoic acid is N#Cc1ccc(C(=O)O)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-cyano-2,3-bis(trifluoromethyl)benzoic acid?
The InChIKey is CUIFFWIDSMMQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6NO2/c11-9(12,13)6-4(3-17)1-2-5(8(18)19)7(6)10(14,15)16/h1-2H,(H,18,19).
What are the key properties of 4-cyano-2,3-bis(trifluoromethyl)benzoic acid?
4-cyano-2,3-bis(trifluoromethyl)benzoic acid has a molecular weight of 283.13 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2,3-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 118815279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).