4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid

C15H12F3NO2 — CID 132516842

IUPAC4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)13(10-4-2-1-3-5-10)19-12-8-6-11(7-9-12)14(20)21/h1-9,13,19H,(H,20,21)
InChIKeyZWLMDIOPPFWZMT-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.10
Rot. Bonds4

About 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid

4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid (PubChem CID 132516842) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid
PubChem CID132516842
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)13(10-4-2-1-3-5-10)19-12-8-6-11(7-9-12)14(20)21/h1-9,13,19H,(H,20,21)
InChIKeyZWLMDIOPPFWZMT-UHFFFAOYSA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide
CID 107811192
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate
CID 155193906
3-anilino-3-(4-chlorophenyl)-2,2-difluoro-1-phenylpropan-1-one
CID 122213921
4-(1,1-difluoropropan-2-ylamino)benzoic acid
CID 102868222
3-chloro-5-fluoro-N-(2,2,2-trifluoro-1-phenylethyl)aniline
CID 107365097
(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 11579962
4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
CID 52652803
Lithium benzoate, 99%
CID 57451198
benzoic acid;chromium
CID 139063467
chromium;terephthalic acid
CID 87187082
3-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)aniline
CID 15310332

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid?
The IUPAC name of 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid (CID 132516842) is 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid is O=C(O)c1ccc(NC(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid?
The InChIKey is ZWLMDIOPPFWZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-15(17,18)13(10-4-2-1-3-5-10)19-12-8-6-11(7-9-12)14(20)21/h1-9,13,19H,(H,20,21).
What are the key properties of 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid?
4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid has a molecular weight of 295.26 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid is sourced from PubChem (CID 132516842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).