N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine

C12H22F3NS — CID 113460009

IUPACN-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCSCCC(C)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NS/c1-9(7-8-17-2)16-11-5-3-10(4-6-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyUSCPJVGCVLLTRS-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.84
Rot. Bonds5

About N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine

N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 113460009) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID113460009
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC NameN-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCSCCC(C)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NS/c1-9(7-8-17-2)16-11-5-3-10(4-6-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyUSCPJVGCVLLTRS-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine (CID 113460009) is N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine is CSCCC(C)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is USCPJVGCVLLTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-9(7-8-17-2)16-11-5-3-10(4-6-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3.
What are the key properties of N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine?
N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 113460009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).