N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine

C14H26F3NS — CID 104844843

IUPACN-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCSCCCCCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H26F3NS/c1-19-11-5-3-2-4-10-18-13-8-6-12(7-9-13)14(15,16)17/h12-13,18H,2-11H2,1H3
InChIKeyDREBAHWRDNQJKP-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.62
Rot. Bonds8

About N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine

N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 104844843) has the molecular formula C14H26F3NS and a molecular weight of 297.43 g/mol. Its IUPAC name is N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID104844843
Molecular FormulaC14H26F3NS
Molecular Weight297.43 g/mol
Exact Mass297.17
IUPAC NameN-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCSCCCCCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H26F3NS/c1-19-11-5-3-2-4-10-18-13-8-6-12(7-9-13)14(15,16)17/h12-13,18H,2-11H2,1H3
InChIKeyDREBAHWRDNQJKP-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.62
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-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine (CID 104844843) is N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine is CSCCCCCCNC1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is DREBAHWRDNQJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NS/c1-19-11-5-3-2-4-10-18-13-8-6-12(7-9-13)14(15,16)17/h12-13,18H,2-11H2,1H3.
What are the key properties of N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine?
N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 297.43 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanylhexyl)-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 104844843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).