(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride

C12H15BrClF3N2OS — CID 119281005

IUPAC(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H14BrF3N2OS.ClH/c1-20-3-2-10(17)11(19)18-9-5-7(12(14,15)16)4-8(13)6-9;/h4-6,10H,2-3,17H2,1H3,(H,18,19);1H/t10-;/m0./s1
InChIKeySGGJUUQACVOJTE-PPHPATTJSA-N
MW407.68 g/mol
LogP3.91
Rot. Bonds5

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

(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119281005) has the molecular formula C12H15BrClF3N2OS and a molecular weight of 407.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119281005
Molecular FormulaC12H15BrClF3N2OS
Molecular Weight407.68 g/mol
Exact Mass405.97
IUPAC Name(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H14BrF3N2OS.ClH/c1-20-3-2-10(17)11(19)18-9-5-7(12(14,15)16)4-8(13)6-9;/h4-6,10H,2-3,17H2,1H3,(H,18,19);1H/t10-;/m0./s1
InChIKeySGGJUUQACVOJTE-PPHPATTJSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119344109
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 65490224
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660
dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263120
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 103869561
(2R)-2-amino-4-methylsulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 104908933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119281005) is (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is SGGJUUQACVOJTE-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14BrF3N2OS.ClH/c1-20-3-2-10(17)11(19)18-9-5-7(12(14,15)16)4-8(13)6-9;/h4-6,10H,2-3,17H2,1H3,(H,18,19);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 407.68 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119281005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).