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

C10H9F4NO2 — CID 107303235

IUPAC3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H9F4NO2/c11-7-5-6(10(12,13)14)1-2-8(7)15-4-3-9(16)17/h1-2,5,15H,3-4H2,(H,16,17)
InChIKeyDTZDJWKZLXHKLN-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.73
Rot. Bonds4

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

3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 107303235) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID107303235
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H9F4NO2/c11-7-5-6(10(12,13)14)1-2-8(7)15-4-3-9(16)17/h1-2,5,15H,3-4H2,(H,16,17)
InChIKeyDTZDJWKZLXHKLN-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

5-[2-fluoro-4-(trifluoromethyl)anilino]pentanamide
CID 106238921
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid
CID 115028968
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 107304185
2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 103850214
N-benzyl-2-fluoro-4-(trifluoromethyl)aniline
CID 103636039
3-[2-amino-4-(trifluoromethyl)anilino]propanamide
CID 43553390
3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol
CID 103702971
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid (CID 107303235) is 3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid is O=C(O)CCNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is DTZDJWKZLXHKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-7-5-6(10(12,13)14)1-2-8(7)15-4-3-9(16)17/h1-2,5,15H,3-4H2,(H,16,17).
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid?
3-[2-fluoro-4-(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-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 107303235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).