[4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine

C9H10F3NS — CID 170900093

IUPAC[4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESCc1ccc(CN)c(SC(F)(F)F)c1
InChIInChI=1S/C9H10F3NS/c1-6-2-3-7(5-13)8(4-6)14-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyMCKJSUOQYJNPSA-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.07
Rot. Bonds2

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

[4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine (PubChem CID 170900093) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine
PubChem CID170900093
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name[4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESCc1ccc(CN)c(SC(F)(F)F)c1
InChIInChI=1S/C9H10F3NS/c1-6-2-3-7(5-13)8(4-6)14-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyMCKJSUOQYJNPSA-UHFFFAOYSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine?
The IUPAC name of [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine (CID 170900093) is [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine?
The canonical SMILES for [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine is Cc1ccc(CN)c(SC(F)(F)F)c1.
What is the InChIKey of [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine?
The InChIKey is MCKJSUOQYJNPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c1-6-2-3-7(5-13)8(4-6)14-9(10,11)12/h2-4H,5,13H2,1H3.
What are the key properties of [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine?
[4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine has a molecular weight of 221.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(trifluoromethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 170900093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).