4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine

C12H22F3NO2S — CID 105113301

IUPAC4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCS(=O)(=O)CCCC(N)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H22F3NO2S/c1-19(17,18)8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h9-11H,2-8,16H2,1H3
InChIKeyUUDDBPRJNZILQU-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.51
Rot. Bonds5

About 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine

4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine (PubChem CID 105113301) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine
PubChem CID105113301
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCS(=O)(=O)CCCC(N)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H22F3NO2S/c1-19(17,18)8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h9-11H,2-8,16H2,1H3
InChIKeyUUDDBPRJNZILQU-UHFFFAOYSA-N
XLogP2.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine?
The IUPAC name of 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine (CID 105113301) is 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine?
The canonical SMILES for 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine is CS(=O)(=O)CCCC(N)C1CCCCC1C(F)(F)F.
What is the InChIKey of 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine?
The InChIKey is UUDDBPRJNZILQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-19(17,18)8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h9-11H,2-8,16H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine?
4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine has a molecular weight of 301.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine is sourced from PubChem (CID 105113301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).