2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine

C13H22F3NS — CID 79957475

IUPAC2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
SMILESCC1SCCCC1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C13H22F3NS/c1-9-11(7-4-8-18-9)17-12-6-3-2-5-10(12)13(14,15)16/h9-12,17H,2-8H2,1H3
InChIKeyJPXYTSWYPDMDCE-UHFFFAOYSA-N
MW281.39 g/mol
LogP3.98
Rot. Bonds2

About 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine

2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine (PubChem CID 79957475) has the molecular formula C13H22F3NS and a molecular weight of 281.39 g/mol. Its IUPAC name is 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
PubChem CID79957475
Molecular FormulaC13H22F3NS
Molecular Weight281.39 g/mol
Exact Mass281.14
IUPAC Name2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
SMILESCC1SCCCC1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C13H22F3NS/c1-9-11(7-4-8-18-9)17-12-6-3-2-5-10(12)13(14,15)16/h9-12,17H,2-8H2,1H3
InChIKeyJPXYTSWYPDMDCE-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

5-[2-(4-Fluorocyclohexyl)sulfanylethyl]-2-methylpiperidine
CID 140640625
3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
CID 146254139
2-(1,1-Difluoroethyl)-5-methyl-3-methylsulfanylpiperidine
CID 176942873
N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434423
N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434425
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434511
N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434513
N-(3-methylsulfanylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434639
N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434641
N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 43730379
N-[2-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 43730655
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine (CID 79957475) is 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine is CC1SCCCC1NC1CCCCC1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine?
The InChIKey is JPXYTSWYPDMDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NS/c1-9-11(7-4-8-18-9)17-12-6-3-2-5-10(12)13(14,15)16/h9-12,17H,2-8H2,1H3.
What are the key properties of 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine?
2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine has a molecular weight of 281.39 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine is sourced from PubChem (CID 79957475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).