6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine

C13H18F3NS — CID 113327090

IUPAC6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine
SMILESCc1ccc(SCC(N)CCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-10-4-6-12(7-5-10)18-9-11(17)3-2-8-13(14,15)16/h4-7,11H,2-3,8-9,17H2,1H3
InChIKeyAOFJWABYOXEPJJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.15
Rot. Bonds6

About 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine

6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine (PubChem CID 113327090) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine.

Molecular Properties

Compound Name6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine
PubChem CID113327090
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine
SMILESCc1ccc(SCC(N)CCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-10-4-6-12(7-5-10)18-9-11(17)3-2-8-13(14,15)16/h4-7,11H,2-3,8-9,17H2,1H3
InChIKeyAOFJWABYOXEPJJ-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine?
The IUPAC name of 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine (CID 113327090) is 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine.
What is the SMILES notation for 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine?
The canonical SMILES for 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine is Cc1ccc(SCC(N)CCCC(F)(F)F)cc1.
What is the InChIKey of 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine?
The InChIKey is AOFJWABYOXEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-10-4-6-12(7-5-10)18-9-11(17)3-2-8-13(14,15)16/h4-7,11H,2-3,8-9,17H2,1H3.
What are the key properties of 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine?
6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine has a molecular weight of 277.36 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-1-(4-methylphenyl)sulfanylhexan-2-amine is sourced from PubChem (CID 113327090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).