1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine

C12H23F3N2O2S — CID 79849884

IUPAC1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCN(CCS(C)(=O)=O)C1(CN)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O2S/c1-17(7-8-20(2,18)19)11(9-16)5-3-10(4-6-11)12(13,14)15/h10H,3-9,16H2,1-2H3
InChIKeyCEZDFCJJNMIFAF-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.41
Rot. Bonds5

About 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine

1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 79849884) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID79849884
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC Name1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCN(CCS(C)(=O)=O)C1(CN)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O2S/c1-17(7-8-20(2,18)19)11(9-16)5-3-10(4-6-11)12(13,14)15/h10H,3-9,16H2,1-2H3
InChIKeyCEZDFCJJNMIFAF-UHFFFAOYSA-N
XLogP1.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine (CID 79849884) is 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine is CN(CCS(C)(=O)=O)C1(CN)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is CEZDFCJJNMIFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-17(7-8-20(2,18)19)11(9-16)5-3-10(4-6-11)12(13,14)15/h10H,3-9,16H2,1-2H3.
What are the key properties of 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine?
1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 316.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 79849884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).