(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C12H14F3NO2 — CID 175779531

IUPAC(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCN[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-2-16-10(11(17)18)7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10,16H,2,7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyGNVNHVSFFKPYMT-JTQLQIEISA-N
MW261.24 g/mol
LogP2.31
Rot. Bonds5

About (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 175779531) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID175779531
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCN[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-2-16-10(11(17)18)7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10,16H,2,7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyGNVNHVSFFKPYMT-JTQLQIEISA-N
XLogP2.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 166643841
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
N-ethyl-1,1-difluoro-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 103516579
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 155649527
N-ethyl-5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 79954040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 175779531) is (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is CCN[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is GNVNHVSFFKPYMT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-16-10(11(17)18)7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10,16H,2,7H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 175779531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).