N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide

C12H15F3N2O3S — CID 120604625

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1cc(CN)cc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C12H15F3N2O3S/c1-7(21(2,19)20)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)
InChIKeyVCAIJARKUZOKGP-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.54
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide (PubChem CID 120604625) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
PubChem CID120604625
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1cc(CN)cc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C12H15F3N2O3S/c1-7(21(2,19)20)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)
InChIKeyVCAIJARKUZOKGP-UHFFFAOYSA-N
XLogP1.54
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride
CID 120604922
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(diethylsulfamoyl)acetamide;hydrochloride
CID 120605606
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 104517140
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-cycloheptyloxypropanamide
CID 120604549
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 120605538
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride
CID 120604978
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 120604579
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-propan-2-yloxyphenyl)acetamide
CID 120605307
2-[acetyl(methyl)amino]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 120605357

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide (CID 120604625) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide is CC(C(=O)Nc1cc(CN)cc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide?
The InChIKey is VCAIJARKUZOKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-7(21(2,19)20)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).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide has a molecular weight of 324.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 120604625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).