(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide

C12H15F3N2O — CID 22690700

IUPAC(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O/c1-7(2)10(16)11(18)17-9-5-3-4-8(6-9)12(13,14)15/h3-7,10H,16H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyKKEPOORBACZIRC-JTQLQIEISA-N
MW260.26 g/mol
LogP2.63
Rot. Bonds3

About (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide

(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 22690700) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID22690700
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O/c1-7(2)10(16)11(18)17-9-5-3-4-8(6-9)12(13,14)15/h3-7,10H,16H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyKKEPOORBACZIRC-JTQLQIEISA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
2-amino-N-[3-(2,2-dimethylpropanoylamino)phenyl]-3-methylbutanamide
CID 61252448
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
(2S)-2-amino-N-[3-(carbamoylamino)phenyl]-3-methylbutanamide;hydrochloride
CID 119277862
(2R)-2-amino-3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 28973657
N-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775992
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 61178920
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220
2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 110481478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide (CID 22690700) is (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide is CC(C)[C@H](N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is KKEPOORBACZIRC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-7(2)10(16)11(18)17-9-5-3-4-8(6-9)12(13,14)15/h3-7,10H,16H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide?
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 260.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 22690700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).