1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine

C13H25F2NO2S — CID 105113042

IUPAC1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H25F2NO2S/c1-3-16-12(5-4-10-19(2,17)18)11-6-8-13(14,15)9-7-11/h11-12,16H,3-10H2,1-2H3
InChIKeyHQORGMKPIGMJEW-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.61
Rot. Bonds7

About 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine

1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 105113042) has the molecular formula C13H25F2NO2S and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID105113042
Molecular FormulaC13H25F2NO2S
Molecular Weight297.41 g/mol
Exact Mass297.16
IUPAC Name1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H25F2NO2S/c1-3-16-12(5-4-10-19(2,17)18)11-6-8-13(14,15)9-7-11/h11-12,16H,3-10H2,1-2H3
InChIKeyHQORGMKPIGMJEW-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 105113042) is 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNC(CCCS(C)(=O)=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is HQORGMKPIGMJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO2S/c1-3-16-12(5-4-10-19(2,17)18)11-6-8-13(14,15)9-7-11/h11-12,16H,3-10H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 297.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 105113042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).