2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine

C13H26FNO2S — CID 107443841

IUPAC2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H26FNO2S/c1-9(2)12(8-15)13(14)10-5-4-6-11(7-10)18(3,16)17/h9-13H,4-8,15H2,1-3H3
InChIKeyRIZVLBCCZDJQOB-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.16
Rot. Bonds5

About 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine

2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine (PubChem CID 107443841) has the molecular formula C13H26FNO2S and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine
PubChem CID107443841
Molecular FormulaC13H26FNO2S
Molecular Weight279.42 g/mol
Exact Mass279.17
IUPAC Name2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H26FNO2S/c1-9(2)12(8-15)13(14)10-5-4-6-11(7-10)18(3,16)17/h9-13H,4-8,15H2,1-3H3
InChIKeyRIZVLBCCZDJQOB-UHFFFAOYSA-N
XLogP2.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine (CID 107443841) is 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine is CC(C)C(CN)C(F)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine?
The InChIKey is RIZVLBCCZDJQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FNO2S/c1-9(2)12(8-15)13(14)10-5-4-6-11(7-10)18(3,16)17/h9-13H,4-8,15H2,1-3H3.
What are the key properties of 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine?
2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(3-methylsulfonylcyclohexyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).