N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide

C12H23F3N2O2S — CID 83058948

IUPACN-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESNCC1CCCCC1CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c13-12(14,15)6-3-7-20(18,19)17-9-11-5-2-1-4-10(11)8-16/h10-11,17H,1-9,16H2
InChIKeyXEOOUCQYZWLNID-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.01
Rot. Bonds7

About N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058948) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058948
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC NameN-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESNCC1CCCCC1CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c13-12(14,15)6-3-7-20(18,19)17-9-11-5-2-1-4-10(11)8-16/h10-11,17H,1-9,16H2
InChIKeyXEOOUCQYZWLNID-UHFFFAOYSA-N
XLogP2.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83058948) is N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is NCC1CCCCC1CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is XEOOUCQYZWLNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c13-12(14,15)6-3-7-20(18,19)17-9-11-5-2-1-4-10(11)8-16/h10-11,17H,1-9,16H2.
What are the key properties of N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 316.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).