2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine

C13H26FNO2S — CID 112566523

IUPAC2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine
SMILESCC(C)(C)C(F)(CN)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H26FNO2S/c1-12(2,3)13(14,9-15)10-6-5-7-11(8-10)18(4,16)17/h10-11H,5-9,15H2,1-4H3
InChIKeyVCWBCPZVQZCTOL-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.30
Rot. Bonds3

About 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine

2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine (PubChem CID 112566523) has the molecular formula C13H26FNO2S and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine.

Molecular Properties

Compound Name2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine
PubChem CID112566523
Molecular FormulaC13H26FNO2S
Molecular Weight279.42 g/mol
Exact Mass279.17
IUPAC Name2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine
SMILESCC(C)(C)C(F)(CN)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H26FNO2S/c1-12(2,3)13(14,9-15)10-6-5-7-11(8-10)18(4,16)17/h10-11H,5-9,15H2,1-4H3
InChIKeyVCWBCPZVQZCTOL-UHFFFAOYSA-N
XLogP2.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine?
The IUPAC name of 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine (CID 112566523) is 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine.
What is the SMILES notation for 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine?
The canonical SMILES for 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine is CC(C)(C)C(F)(CN)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine?
The InChIKey is VCWBCPZVQZCTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FNO2S/c1-12(2,3)13(14,9-15)10-6-5-7-11(8-10)18(4,16)17/h10-11H,5-9,15H2,1-4H3.
What are the key properties of 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine?
2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,3-dimethyl-2-(3-methylsulfonylcyclohexyl)butan-1-amine is sourced from PubChem (CID 112566523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).