4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide

C12H22F3N3O2S — CID 83048046

IUPAC4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide
SMILES[H]/N=C(\N)C1(NS(=O)(=O)CCCC(F)(F)F)CCC(C)CC1
InChIInChI=1S/C12H22F3N3O2S/c1-9-3-6-11(7-4-9,10(16)17)18-21(19,20)8-2-5-12(13,14)15/h9,18H,2-8H2,1H3,(H3,16,17)
InChIKeyCYUTWEGKAMOPIZ-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.13
Rot. Bonds6

About 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide

4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide (PubChem CID 83048046) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide.

Molecular Properties

Compound Name4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide
PubChem CID83048046
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC Name4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide
SMILES[H]/N=C(\N)C1(NS(=O)(=O)CCCC(F)(F)F)CCC(C)CC1
InChIInChI=1S/C12H22F3N3O2S/c1-9-3-6-11(7-4-9,10(16)17)18-21(19,20)8-2-5-12(13,14)15/h9,18H,2-8H2,1H3,(H3,16,17)
InChIKeyCYUTWEGKAMOPIZ-UHFFFAOYSA-N
XLogP2.13
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide 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 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide?
The IUPAC name of 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide (CID 83048046) is 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide.
What is the SMILES notation for 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide?
The canonical SMILES for 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide is [H]/N=C(\N)C1(NS(=O)(=O)CCCC(F)(F)F)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide?
The InChIKey is CYUTWEGKAMOPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c1-9-3-6-11(7-4-9,10(16)17)18-21(19,20)8-2-5-12(13,14)15/h9,18H,2-8H2,1H3,(H3,16,17).
What are the key properties of 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide?
4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide has a molecular weight of 329.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carboximidamide is sourced from PubChem (CID 83048046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).