1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine

C12H23F2NO2S — CID 114225818

IUPAC1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCC(C)(C(N)CC1CCCC(F)(F)C1)S(C)(=O)=O
InChIInChI=1S/C12H23F2NO2S/c1-11(2,18(3,16)17)10(15)7-9-5-4-6-12(13,14)8-9/h9-10H,4-8,15H2,1-3H3
InChIKeyZGOHCNGCBFPYCF-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.35
Rot. Bonds4

About 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine

1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 114225818) has the molecular formula C12H23F2NO2S and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine
PubChem CID114225818
Molecular FormulaC12H23F2NO2S
Molecular Weight283.38 g/mol
Exact Mass283.14
IUPAC Name1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCC(C)(C(N)CC1CCCC(F)(F)C1)S(C)(=O)=O
InChIInChI=1S/C12H23F2NO2S/c1-11(2,18(3,16)17)10(15)7-9-5-4-6-12(13,14)8-9/h9-10H,4-8,15H2,1-3H3
InChIKeyZGOHCNGCBFPYCF-UHFFFAOYSA-N
XLogP2.35
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine (CID 114225818) is 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine is CC(C)(C(N)CC1CCCC(F)(F)C1)S(C)(=O)=O.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is ZGOHCNGCBFPYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO2S/c1-11(2,18(3,16)17)10(15)7-9-5-4-6-12(13,14)8-9/h9-10H,4-8,15H2,1-3H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine?
1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 283.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-3-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 114225818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).