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

C11H21F2NO2S — CID 105113392

IUPAC1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)C1CCC(F)(F)CC1
InChIInChI=1S/C11H21F2NO2S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9-10H,2-8,14H2,1H3
InChIKeyXFBLSZWFRAZNDJ-UHFFFAOYSA-N
MW269.36 g/mol
LogP1.96
Rot. Bonds5

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

1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine (PubChem CID 105113392) has the molecular formula C11H21F2NO2S and a molecular weight of 269.36 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine
PubChem CID105113392
Molecular FormulaC11H21F2NO2S
Molecular Weight269.36 g/mol
Exact Mass269.13
IUPAC Name1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)C1CCC(F)(F)CC1
InChIInChI=1S/C11H21F2NO2S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9-10H,2-8,14H2,1H3
InChIKeyXFBLSZWFRAZNDJ-UHFFFAOYSA-N
XLogP1.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 51133233
(3R)-3-amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 11521729
(2R,3R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11564958
(3S)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11579592
3-Amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11608402
3-Amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid
CID 11644581
(2S,3R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11651638
(2R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11658760
(2R,3S)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11687341
3-Amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 11694544
(3R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11701468
(3R)-3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid
CID 11708674

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine (CID 105113392) is 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine is CS(=O)(=O)CCCC(N)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is XFBLSZWFRAZNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO2S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9-10H,2-8,14H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine?
1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 269.36 g/mol, XLogP of 1.96, 5 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-methylsulfonylbutan-1-amine is sourced from PubChem (CID 105113392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).