2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide

C13H15F5N2O — CID 141417016

IUPAC2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
SMILESCCC(F)C(F)(N[C@@H](c1ccccc1)C(F)(F)F)C(N)=O
InChIInChI=1S/C13H15F5N2O/c1-2-9(14)12(15,11(19)21)20-10(13(16,17)18)8-6-4-3-5-7-8/h3-7,9-10,20H,2H2,1H3,(H2,19,21)/t9?,10-,12?/m0/s1
InChIKeyVULKPLDASZNYAL-YZRBJQDESA-N
MW310.27 g/mol
LogP2.78
Rot. Bonds6

About 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide

2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide (PubChem CID 141417016) has the molecular formula C13H15F5N2O and a molecular weight of 310.27 g/mol. Its IUPAC name is 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide.

Molecular Properties

Compound Name2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
PubChem CID141417016
Molecular FormulaC13H15F5N2O
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
SMILESCCC(F)C(F)(N[C@@H](c1ccccc1)C(F)(F)F)C(N)=O
InChIInChI=1S/C13H15F5N2O/c1-2-9(14)12(15,11(19)21)20-10(13(16,17)18)8-6-4-3-5-7-8/h3-7,9-10,20H,2H2,1H3,(H2,19,21)/t9?,10-,12?/m0/s1
InChIKeyVULKPLDASZNYAL-YZRBJQDESA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
4,4,4-trifluoro-2-hydroxy-2-methyl-3-phenylbutanamide
CID 175410360
(2R,3R)-2,3-difluoro-2-methyl-3-phenylpropanamide
CID 155931604
(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 11579962
2-[fluoro(phenyl)methyl]-2-methylbutanamide
CID 66580068
4-methyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]pentanamide
CID 52652867
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
2-(tetrazol-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]acetamide
CID 95639107
2-acetamido-N-[2-oxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethyl]acetamide
CID 51094643
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
3-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide
CID 107811192

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
The IUPAC name of 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide (CID 141417016) is 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide.
What is the SMILES notation for 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
The canonical SMILES for 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide is CCC(F)C(F)(N[C@@H](c1ccccc1)C(F)(F)F)C(N)=O.
What is the InChIKey of 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
The InChIKey is VULKPLDASZNYAL-YZRBJQDESA-N. The full InChI is InChI=1S/C13H15F5N2O/c1-2-9(14)12(15,11(19)21)20-10(13(16,17)18)8-6-4-3-5-7-8/h3-7,9-10,20H,2H2,1H3,(H2,19,21)/t9?,10-,12?/m0/s1.
What are the key properties of 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide has a molecular weight of 310.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide is sourced from PubChem (CID 141417016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).