N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine

C13H22F3NS — CID 80596586

IUPACN-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)C1CCCC(NCC2CCCCS2)C1
InChIInChI=1S/C13H22F3NS/c14-13(15,16)10-4-3-5-11(8-10)17-9-12-6-1-2-7-18-12/h10-12,17H,1-9H2
InChIKeyWBMOKOPGHJOSEB-UHFFFAOYSA-N
MW281.39 g/mol
LogP3.98
Rot. Bonds3

About N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine

N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 80596586) has the molecular formula C13H22F3NS and a molecular weight of 281.39 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID80596586
Molecular FormulaC13H22F3NS
Molecular Weight281.39 g/mol
Exact Mass281.14
IUPAC NameN-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)C1CCCC(NCC2CCCCS2)C1
InChIInChI=1S/C13H22F3NS/c14-13(15,16)10-4-3-5-11(8-10)17-9-12-6-1-2-7-18-12/h10-12,17H,1-9H2
InChIKeyWBMOKOPGHJOSEB-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine (CID 80596586) is N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine is FC(F)(F)C1CCCC(NCC2CCCCS2)C1.
What is the InChIKey of N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is WBMOKOPGHJOSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NS/c14-13(15,16)10-4-3-5-11(8-10)17-9-12-6-1-2-7-18-12/h10-12,17H,1-9H2.
What are the key properties of N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine?
N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 281.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 80596586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).