N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine

C15H13ClF3NS — CID 29053761

IUPACN-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESFC(F)(F)Sc1ccc(CNCc2ccccc2Cl)cc1
InChIInChI=1S/C15H13ClF3NS/c16-14-4-2-1-3-12(14)10-20-9-11-5-7-13(8-6-11)21-15(17,18)19/h1-8,20H,9-10H2
InChIKeyQJBHQXMKTBZZMK-UHFFFAOYSA-N
MW331.79 g/mol
LogP5.24
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine

N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine (PubChem CID 29053761) has the molecular formula C15H13ClF3NS and a molecular weight of 331.79 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
PubChem CID29053761
Molecular FormulaC15H13ClF3NS
Molecular Weight331.79 g/mol
Exact Mass331.04
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESFC(F)(F)Sc1ccc(CNCc2ccccc2Cl)cc1
InChIInChI=1S/C15H13ClF3NS/c16-14-4-2-1-3-12(14)10-20-9-11-5-7-13(8-6-11)21-15(17,18)19/h1-8,20H,9-10H2
InChIKeyQJBHQXMKTBZZMK-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.79
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
1-phenyl-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 165476489
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
N-(furan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 16775123
N-[(2-chlorophenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6459303
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
N-[(2-chlorophenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 47052625
N-(pyridazin-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 106834163
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
CID 106327870

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine (CID 29053761) is N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine is FC(F)(F)Sc1ccc(CNCc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The InChIKey is QJBHQXMKTBZZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NS/c16-14-4-2-1-3-12(14)10-20-9-11-5-7-13(8-6-11)21-15(17,18)19/h1-8,20H,9-10H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine has a molecular weight of 331.79 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 29053761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).