(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid

C12H14F3NO2 — CID 100520412

IUPAC(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESCCN(c1cccc(C(F)(F)F)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-3-16(8(2)11(17)18)10-6-4-5-9(7-10)12(13,14)15/h4-8H,3H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeySHJFYTCGENKQSG-QMMMGPOBSA-N
MW261.24 g/mol
LogP3.00
Rot. Bonds4

About (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid

(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 100520412) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID100520412
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESCCN(c1cccc(C(F)(F)F)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-3-16(8(2)11(17)18)10-6-4-5-9(7-10)12(13,14)15/h4-8H,3H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeySHJFYTCGENKQSG-QMMMGPOBSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid
CID 100520434
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
propan-2-yl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 140972623
4-[1-carboxyethyl(ethyl)amino]benzoic acid
CID 90744202
2-[N-ethyl-3-(trifluoromethyl)anilino]-N-methylacetamide
CID 167921207
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
N-ethyl-N-methyl-3-(trifluoromethyl)aniline;propane
CID 144923276
2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893228
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid (CID 100520412) is (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid is CCN(c1cccc(C(F)(F)F)c1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is SHJFYTCGENKQSG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-16(8(2)11(17)18)10-6-4-5-9(7-10)12(13,14)15/h4-8H,3H2,1-2H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid?
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 261.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 100520412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).