[4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine

C15H20F3NS — CID 123632975

IUPAC[4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine
SMILESCSc1cc(C2CCC(CN)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NS/c1-20-14-7-12(6-13(8-14)15(16,17)18)11-4-2-10(9-19)3-5-11/h6-8,10-11H,2-5,9,19H2,1H3
InChIKeyBFFDBIGIGRYVEL-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.66
Rot. Bonds3

About [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine

[4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine (PubChem CID 123632975) has the molecular formula C15H20F3NS and a molecular weight of 303.39 g/mol. Its IUPAC name is [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine
PubChem CID123632975
Molecular FormulaC15H20F3NS
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC Name[4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine
SMILESCSc1cc(C2CCC(CN)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NS/c1-20-14-7-12(6-13(8-14)15(16,17)18)11-4-2-10(9-19)3-5-11/h6-8,10-11H,2-5,9,19H2,1H3
InChIKeyBFFDBIGIGRYVEL-UHFFFAOYSA-N
XLogP4.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine?
The IUPAC name of [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine (CID 123632975) is [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine?
The canonical SMILES for [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine is CSc1cc(C2CCC(CN)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine?
The InChIKey is BFFDBIGIGRYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS/c1-20-14-7-12(6-13(8-14)15(16,17)18)11-4-2-10(9-19)3-5-11/h6-8,10-11H,2-5,9,19H2,1H3.
What are the key properties of [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine?
[4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine has a molecular weight of 303.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]cyclohexyl]methanamine is sourced from PubChem (CID 123632975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).