(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide

C13H16BrF3N2O — CID 65491406

IUPAC(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16BrF3N2O/c1-7(2)3-11(18)12(20)19-10-5-8(13(15,16)17)4-9(14)6-10/h4-7,11H,3,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyVYQCGRXCLFDKNE-NSHDSACASA-N
MW353.18 g/mol
LogP3.78
Rot. Bonds4

About (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide

(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide (PubChem CID 65491406) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
PubChem CID65491406
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16BrF3N2O/c1-7(2)3-11(18)12(20)19-10-5-8(13(15,16)17)4-9(14)6-10/h4-7,11H,3,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyVYQCGRXCLFDKNE-NSHDSACASA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 65490224
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119281005
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
2-amino-N-(3,5-dibromo-4-hydroxyphenyl)-4-methylpentanamide
CID 13419970
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
CID 61162411
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
(2R)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylpentanamide
CID 104903779
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 43707417
1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine
CID 116515414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide (CID 65491406) is (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide?
The InChIKey is VYQCGRXCLFDKNE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c1-7(2)3-11(18)12(20)19-10-5-8(13(15,16)17)4-9(14)6-10/h4-7,11H,3,18H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide?
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide has a molecular weight of 353.18 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide is sourced from PubChem (CID 65491406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).