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

C13H16F3NO2 — CID 100520434

IUPAC(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-3-11(12(18)19)17(4-2)10-7-5-6-9(8-10)13(14,15)16/h5-8,11H,3-4H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyTWAOVPRCXLAQOR-NSHDSACASA-N
MW275.27 g/mol
LogP3.39
Rot. Bonds5

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

(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 100520434) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid
PubChem CID100520434
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-3-11(12(18)19)17(4-2)10-7-5-6-9(8-10)13(14,15)16/h5-8,11H,3-4H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyTWAOVPRCXLAQOR-NSHDSACASA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
CID 100520412
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
(2R)-2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 100517927
2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 62648084
2-[N-ethyl-3-(trifluoromethyl)anilino]-N-methylacetamide
CID 167921207
propan-2-yl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 140972623
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
N-ethyl-N-methyl-3-(trifluoromethyl)aniline;propane
CID 144923276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid (CID 100520434) is (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid is CC[C@@H](C(=O)O)N(CC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is TWAOVPRCXLAQOR-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-11(12(18)19)17(4-2)10-7-5-6-9(8-10)13(14,15)16/h5-8,11H,3-4H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid?
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.39, 5 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]butanoic acid is sourced from PubChem (CID 100520434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).