3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid

C12H13F4NO2 — CID 79390899

IUPAC3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid
SMILESCC(Nc1ccc(F)c(C(F)(F)F)c1)C(C)C(=O)O
InChIInChI=1S/C12H13F4NO2/c1-6(11(18)19)7(2)17-8-3-4-10(13)9(5-8)12(14,15)16/h3-7,17H,1-2H3,(H,18,19)
InChIKeyFCOXNRKCEQHFTE-UHFFFAOYSA-N
MW279.23 g/mol
LogP3.37
Rot. Bonds4

About 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid

3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid (PubChem CID 79390899) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid
PubChem CID79390899
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid
SMILESCC(Nc1ccc(F)c(C(F)(F)F)c1)C(C)C(=O)O
InChIInChI=1S/C12H13F4NO2/c1-6(11(18)19)7(2)17-8-3-4-10(13)9(5-8)12(14,15)16/h3-7,17H,1-2H3,(H,18,19)
InChIKeyFCOXNRKCEQHFTE-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
CID 79397954
2-[4-fluoro-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61227651
2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61457742
4-fluoro-N-(1-phenylethyl)-3-(trifluoromethyl)aniline
CID 63455608
2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 107289983
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
2-[4-fluoro-3-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
CID 61229010
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
4-fluoro-N-[1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 63455967
4-fluoro-N-(1-pyridin-4-ylethyl)-3-(trifluoromethyl)aniline
CID 61227454

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid (CID 79390899) is 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid is CC(Nc1ccc(F)c(C(F)(F)F)c1)C(C)C(=O)O.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The InChIKey is FCOXNRKCEQHFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-6(11(18)19)7(2)17-8-3-4-10(13)9(5-8)12(14,15)16/h3-7,17H,1-2H3,(H,18,19).
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid?
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid has a molecular weight of 279.23 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid is sourced from PubChem (CID 79390899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).