4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine

C12H22F3NO2S — CID 105113393

IUPAC4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCS(=O)(=O)CCCC(N)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H22F3NO2S/c1-19(17,18)7-3-6-11(16)9-4-2-5-10(8-9)12(13,14)15/h9-11H,2-8,16H2,1H3
InChIKeyWNNNLRQODSOXHX-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.51
Rot. Bonds5

About 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine

4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine (PubChem CID 105113393) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine
PubChem CID105113393
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCS(=O)(=O)CCCC(N)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H22F3NO2S/c1-19(17,18)7-3-6-11(16)9-4-2-5-10(8-9)12(13,14)15/h9-11H,2-8,16H2,1H3
InChIKeyWNNNLRQODSOXHX-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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Related Compounds

(3R)-3-amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 11521729
3-Amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 11694544
(3S)-3-amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 58691942
3-Amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid
CID 148725123
N-[3-(trifluoromethyl)cyclohexyl]propane-2-sulfonamide
CID 61355499
N-[3-(trifluoromethyl)cyclohexyl]ethanesulfonamide
CID 61355500
N-[2-(trifluoromethyl)cyclohexyl]propane-2-sulfonamide
CID 61355849
N-[2-(trifluoromethyl)cyclohexyl]ethanesulfonamide
CID 61355850
N-[4-(trifluoromethyl)cyclohexyl]propane-2-sulfonamide
CID 61356176
N-[4-(trifluoromethyl)cyclohexyl]ethanesulfonamide
CID 61356177
N-[3-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 61383788
N-[2-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 61383798

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine?
The IUPAC name of 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine (CID 105113393) is 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine?
The canonical SMILES for 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine is CS(=O)(=O)CCCC(N)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine?
The InChIKey is WNNNLRQODSOXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-19(17,18)7-3-6-11(16)9-4-2-5-10(8-9)12(13,14)15/h9-11H,2-8,16H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine?
4-methylsulfonyl-1-[3-(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-[3-(trifluoromethyl)cyclohexyl]butan-1-amine is sourced from PubChem (CID 105113393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).