3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid

C10H9F4NO2 — CID 61228436

IUPAC3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F4NO2/c11-8-2-1-6(15-4-3-9(16)17)5-7(8)10(12,13)14/h1-2,5,15H,3-4H2,(H,16,17)
InChIKeyDPGPQCJGXDMBHX-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.73
Rot. Bonds4

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

3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 61228436) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID61228436
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F4NO2/c11-8-2-1-6(15-4-3-9(16)17)5-7(8)10(12,13)14/h1-2,5,15H,3-4H2,(H,16,17)
InChIKeyDPGPQCJGXDMBHX-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63891626
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
CID 103243137
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
3-(tert-butylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 61229798
4-fluoro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 61230337
3-[[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]amino]propanoic acid
CID 167442874
2-[4-fluoro-3-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
CID 61229010
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid
CID 19763992
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid (CID 61228436) is 3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid is O=C(O)CCNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is DPGPQCJGXDMBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-8-2-1-6(15-4-3-9(16)17)5-7(8)10(12,13)14/h1-2,5,15H,3-4H2,(H,16,17).
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid?
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 251.18 g/mol, XLogP of 2.73, 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]propanoic acid is sourced from PubChem (CID 61228436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).