N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride

C12H16ClF3N2OS — CID 120604922

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride
SMILESCSC(C)C(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15F3N2OS.ClH/c1-7(19-2)11(18)17-10-4-8(6-16)3-9(5-10)12(13,14)15;/h3-5,7H,6,16H2,1-2H3,(H,17,18);1H
InChIKeyUPVPUOSFMLFVDU-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.28
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride (PubChem CID 120604922) has the molecular formula C12H16ClF3N2OS and a molecular weight of 328.79 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride
PubChem CID120604922
Molecular FormulaC12H16ClF3N2OS
Molecular Weight328.79 g/mol
Exact Mass328.06
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride
SMILESCSC(C)C(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15F3N2OS.ClH/c1-7(19-2)11(18)17-10-4-8(6-16)3-9(5-10)12(13,14)15;/h3-5,7H,6,16H2,1-2H3,(H,17,18);1H
InChIKeyUPVPUOSFMLFVDU-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 120605538
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 120604625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride
CID 120604978
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-cycloheptyloxypropanamide
CID 120604549
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(diethylsulfamoyl)acetamide;hydrochloride
CID 120605606
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-ethylthiadiazole-5-carboxamide;hydrochloride
CID 120604802
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 120604998
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-propan-2-yloxyphenyl)acetamide
CID 120605307
N-[4-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-4-oxobutan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 120605176

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride (CID 120604922) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride is CSC(C)C(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride?
The InChIKey is UPVPUOSFMLFVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS.ClH/c1-7(19-2)11(18)17-10-4-8(6-16)3-9(5-10)12(13,14)15;/h3-5,7H,6,16H2,1-2H3,(H,17,18);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride has a molecular weight of 328.79 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride is sourced from PubChem (CID 120604922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).