3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine

C12H23F2NO3S — CID 103148900

IUPAC3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine
SMILESCS(=O)(=O)C1CCCC(C(N)CCOCC(F)F)C1
InChIInChI=1S/C12H23F2NO3S/c1-19(16,17)10-4-2-3-9(7-10)11(15)5-6-18-8-12(13)14/h9-12H,2-8,15H2,1H3
InChIKeyZAGAASWHDMSBFA-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.59
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine

3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine (PubChem CID 103148900) has the molecular formula C12H23F2NO3S and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine
PubChem CID103148900
Molecular FormulaC12H23F2NO3S
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine
SMILESCS(=O)(=O)C1CCCC(C(N)CCOCC(F)F)C1
InChIInChI=1S/C12H23F2NO3S/c1-19(16,17)10-4-2-3-9(7-10)11(15)5-6-18-8-12(13)14/h9-12H,2-8,15H2,1H3
InChIKeyZAGAASWHDMSBFA-UHFFFAOYSA-N
XLogP1.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.59
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-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine (CID 103148900) is 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine is CS(=O)(=O)C1CCCC(C(N)CCOCC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The InChIKey is ZAGAASWHDMSBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO3S/c1-19(16,17)10-4-2-3-9(7-10)11(15)5-6-18-8-12(13)14/h9-12H,2-8,15H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine has a molecular weight of 299.38 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-amine is sourced from PubChem (CID 103148900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).