1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine

C13H25F2NO2S — CID 105152675

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

About 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine

1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine (PubChem CID 105152675) has the molecular formula C13H25F2NO2S and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine
PubChem CID105152675
Molecular FormulaC13H25F2NO2S
Molecular Weight297.41 g/mol
Exact Mass297.16
IUPAC Name1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C13H25F2NO2S/c1-3-19(17,18)10-4-5-12(16-2)11-6-8-13(14,15)9-7-11/h11-12,16H,3-10H2,1-2H3
InChIKeySUSCAOKMCYIFDC-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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Related Compounds

(3S)-N-(4-ethylcyclohexyl)-1,1-dioxothiolan-3-amine
CID 28435939
N-[(1,1-dioxothian-4-yl)methyl]-2-ethylcyclohexan-1-amine
CID 75500184
3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
CID 70652457
4-(4-fluoro-4-methylcyclohexyl)sulfonyl-N-methylbutan-1-amine
CID 144300293
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730474
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730757
1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43747496
1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 54981383
1-oxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 54981430
1-oxo-N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 54981915

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine (CID 105152675) is 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine is CCS(=O)(=O)CCCC(NC)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The InChIKey is SUSCAOKMCYIFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO2S/c1-3-19(17,18)10-4-5-12(16-2)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)-4-ethylsulfonyl-N-methylbutan-1-amine?
1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-methylbutan-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)-4-ethylsulfonyl-N-methylbutan-1-amine is sourced from PubChem (CID 105152675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).