N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

C16H16F3NS — CID 60699641

IUPACN-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCSc1ccc(CNCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3NS/c1-21-15-8-4-13(5-9-15)11-20-10-12-2-6-14(7-3-12)16(17,18)19/h2-9,20H,10-11H2,1H3
InChIKeyZWRKFZYPWPTQHW-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.72
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 60699641) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID60699641
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCSc1ccc(CNCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3NS/c1-21-15-8-4-13(5-9-15)11-20-10-12-2-6-14(7-3-12)16(17,18)19/h2-9,20H,10-11H2,1H3
InChIKeyZWRKFZYPWPTQHW-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 60699641) is N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is CSc1ccc(CNCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is ZWRKFZYPWPTQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-21-15-8-4-13(5-9-15)11-20-10-12-2-6-14(7-3-12)16(17,18)19/h2-9,20H,10-11H2,1H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 311.37 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 60699641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).