4-[2-(trifluoromethyl)anilino]butanoic acid

C11H12F3NO2 — CID 18071647

IUPAC4-[2-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)8-4-1-2-5-9(8)15-7-3-6-10(16)17/h1-2,4-5,15H,3,6-7H2,(H,16,17)
InChIKeyHEGIHYNDCIIEIP-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.98
Rot. Bonds5

About 4-[2-(trifluoromethyl)anilino]butanoic acid

4-[2-(trifluoromethyl)anilino]butanoic acid (PubChem CID 18071647) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)anilino]butanoic acid
PubChem CID18071647
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4-[2-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)8-4-1-2-5-9(8)15-7-3-6-10(16)17/h1-2,4-5,15H,3,6-7H2,(H,16,17)
InChIKeyHEGIHYNDCIIEIP-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
N-(5-chloropentyl)-2-(trifluoromethyl)aniline
CID 107320506
N-(6-chlorohexyl)-2-(trifluoromethyl)aniline
CID 107846141
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024
N-(5-methylhexyl)-2-(trifluoromethyl)aniline
CID 115326059
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethyl)aniline
CID 103409295
5-(2-bromoanilino)pentanoic acid
CID 28972032
4-(3-chloro-2-fluoroanilino)butanoic acid
CID 28969211
5-anilinopentanoic acid
CID 28972030
4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
CID 122009480
4-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]butanoic acid
CID 119934823
1-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109017301

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 4-[2-(trifluoromethyl)anilino]butanoic acid (CID 18071647) is 4-[2-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 4-[2-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 4-[2-(trifluoromethyl)anilino]butanoic acid is O=C(O)CCCNc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is HEGIHYNDCIIEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)8-4-1-2-5-9(8)15-7-3-6-10(16)17/h1-2,4-5,15H,3,6-7H2,(H,16,17).
What are the key properties of 4-[2-(trifluoromethyl)anilino]butanoic acid?
4-[2-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 18071647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).