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

C16H16F3NS — CID 29273379

IUPAC1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
SMILESCc1ccc(CNCc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3NS/c1-12-2-4-13(5-3-12)10-20-11-14-6-8-15(9-7-14)21-16(17,18)19/h2-9,20H,10-11H2,1H3
InChIKeyQYFPERNJKGAKFJ-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.90
Rot. Bonds5

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

1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine (PubChem CID 29273379) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
PubChem CID29273379
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
SMILESCc1ccc(CNCc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3NS/c1-12-2-4-13(5-3-12)10-20-11-14-6-8-15(9-7-14)21-16(17,18)19/h2-9,20H,10-11H2,1H3
InChIKeyQYFPERNJKGAKFJ-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 62523844
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
CID 167649765
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 63280056
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
1,1-dimethyl-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hydrazine
CID 83006252
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
N-[(2-chlorophenyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 29053761

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine (CID 29273379) is 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine is Cc1ccc(CNCc2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine?
The InChIKey is QYFPERNJKGAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-12-2-4-13(5-3-12)10-20-11-14-6-8-15(9-7-14)21-16(17,18)19/h2-9,20H,10-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine?
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine has a molecular weight of 311.37 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine is sourced from PubChem (CID 29273379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).