4-cyano-3-(trifluoromethyl)benzoic acid

C9H4F3NO2 — CID 91882481

IUPAC4-cyano-3-(trifluoromethyl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H4F3NO2/c10-9(11,12)7-3-5(8(14)15)1-2-6(7)4-13/h1-3H,(H,14,15)
InChIKeyMLKHYEZBRDXLEK-UHFFFAOYSA-N
MW215.13 g/mol
LogP2.28
Rot. Bonds1

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

4-cyano-3-(trifluoromethyl)benzoic acid (PubChem CID 91882481) has the molecular formula C9H4F3NO2 and a molecular weight of 215.13 g/mol. Its IUPAC name is 4-cyano-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-cyano-3-(trifluoromethyl)benzoic acid
PubChem CID91882481
Molecular FormulaC9H4F3NO2
Molecular Weight215.13 g/mol
Exact Mass215.02
IUPAC Name4-cyano-3-(trifluoromethyl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H4F3NO2/c10-9(11,12)7-3-5(8(14)15)1-2-6(7)4-13/h1-3H,(H,14,15)
InChIKeyMLKHYEZBRDXLEK-UHFFFAOYSA-N
XLogP2.28
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid
CID 121271168
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid
CID 87921851
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-cyano-3-(trifluoromethyl)benzoic acid (CID 91882481) is 4-cyano-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-cyano-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-cyano-3-(trifluoromethyl)benzoic acid is N#Cc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-cyano-3-(trifluoromethyl)benzoic acid?
The InChIKey is MLKHYEZBRDXLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2/c10-9(11,12)7-3-5(8(14)15)1-2-6(7)4-13/h1-3H,(H,14,15).
What are the key properties of 4-cyano-3-(trifluoromethyl)benzoic acid?
4-cyano-3-(trifluoromethyl)benzoic acid has a molecular weight of 215.13 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 91882481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).