(2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid

C14H15F4NO2 — CID 58599712

IUPAC(2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid
SMILESCC(C)(F)C[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H15F4NO2/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,20,21)/b19-11+/t10-/m0/s1
InChIKeyXZKRGOAQBZZQJH-KNFNVKMYSA-N
MW305.27 g/mol
LogP3.63
Rot. Bonds5

About (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid

(2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid (PubChem CID 58599712) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid
PubChem CID58599712
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name(2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid
SMILESCC(C)(F)C[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H15F4NO2/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,20,21)/b19-11+/t10-/m0/s1
InChIKeyXZKRGOAQBZZQJH-KNFNVKMYSA-N
XLogP3.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.63
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)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid (CID 58599712) is (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid is CC(C)(F)C[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid?
The InChIKey is XZKRGOAQBZZQJH-KNFNVKMYSA-N. The full InChI is InChI=1S/C14H15F4NO2/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,20,21)/b19-11+/t10-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid has a molecular weight of 305.27 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid is sourced from PubChem (CID 58599712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).