3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

C10H18F3NO2S2 — CID 106429277

IUPAC3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCS(=O)(=O)C1CCCC(NCCSC(F)(F)F)C1
InChIInChI=1S/C10H18F3NO2S2/c1-18(15,16)9-4-2-3-8(7-9)14-5-6-17-10(11,12)13/h8-9,14H,2-7H2,1H3
InChIKeyIOZKNGOYJJILTA-UHFFFAOYSA-N
MW305.39 g/mol
LogP2.18
Rot. Bonds5

About 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (PubChem CID 106429277) has the molecular formula C10H18F3NO2S2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
PubChem CID106429277
Molecular FormulaC10H18F3NO2S2
Molecular Weight305.39 g/mol
Exact Mass305.07
IUPAC Name3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCS(=O)(=O)C1CCCC(NCCSC(F)(F)F)C1
InChIInChI=1S/C10H18F3NO2S2/c1-18(15,16)9-4-2-3-8(7-9)14-5-6-17-10(11,12)13/h8-9,14H,2-7H2,1H3
InChIKeyIOZKNGOYJJILTA-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (CID 106429277) is 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is CS(=O)(=O)C1CCCC(NCCSC(F)(F)F)C1.
What is the InChIKey of 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The InChIKey is IOZKNGOYJJILTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S2/c1-18(15,16)9-4-2-3-8(7-9)14-5-6-17-10(11,12)13/h8-9,14H,2-7H2,1H3.
What are the key properties of 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine has a molecular weight of 305.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 106429277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).