(2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid

C13H14F3NO2 — CID 58599714

IUPAC(2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
SMILESCC(C)[C@H](/N=C(/c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,18,19)/b17-11-/t10-/m0/s1
InChIKeyCWBZHXHZKPCYDM-FVKJSVPQSA-N
MW273.25 g/mol
LogP3.15
Rot. Bonds4

About (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid

(2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid (PubChem CID 58599714) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
PubChem CID58599714
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
SMILESCC(C)[C@H](/N=C(/c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,18,19)/b17-11-/t10-/m0/s1
InChIKeyCWBZHXHZKPCYDM-FVKJSVPQSA-N
XLogP3.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid (CID 58599714) is (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid is CC(C)[C@H](/N=C(/c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid?
The InChIKey is CWBZHXHZKPCYDM-FVKJSVPQSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,18,19)/b17-11-/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid?
(2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid has a molecular weight of 273.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid is sourced from PubChem (CID 58599714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).