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

C13H25F2NO3S — CID 103149236

IUPAC3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
SMILESCNC(CCOCC(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H25F2NO3S/c1-16-12(6-7-19-9-13(14)15)10-4-3-5-11(8-10)20(2,17)18/h10-13,16H,3-9H2,1-2H3
InChIKeyHFBMNIQYZXBXSI-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.85
Rot. Bonds8

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

3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine (PubChem CID 103149236) has the molecular formula C13H25F2NO3S and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
PubChem CID103149236
Molecular FormulaC13H25F2NO3S
Molecular Weight313.41 g/mol
Exact Mass313.15
IUPAC Name3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
SMILESCNC(CCOCC(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H25F2NO3S/c1-16-12(6-7-19-9-13(14)15)10-4-3-5-11(8-10)20(2,17)18/h10-13,16H,3-9H2,1-2H3
InChIKeyHFBMNIQYZXBXSI-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.85
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)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine (CID 103149236) is 3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine is CNC(CCOCC(F)F)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
The InChIKey is HFBMNIQYZXBXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO3S/c1-16-12(6-7-19-9-13(14)15)10-4-3-5-11(8-10)20(2,17)18/h10-13,16H,3-9H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine?
3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine has a molecular weight of 313.41 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-methyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine is sourced from PubChem (CID 103149236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).