N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine

C12H22F3NS — CID 104844741

IUPACN-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCSCCCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NS/c1-17-9-3-2-8-16-11-6-4-10(5-7-11)12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyAYPFTHWDWWOOJZ-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.84
Rot. Bonds6

About N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine

N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 104844741) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID104844741
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC NameN-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCSCCCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NS/c1-17-9-3-2-8-16-11-6-4-10(5-7-11)12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyAYPFTHWDWWOOJZ-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine (CID 104844741) is N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine is CSCCCCNC1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is AYPFTHWDWWOOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-17-9-3-2-8-16-11-6-4-10(5-7-11)12(13,14)15/h10-11,16H,2-9H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine?
N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 104844741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).