N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide

C9H16BrF2NO2S — CID 114293913

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H16BrF2NO2S/c1-7-3-2-4-9(5-7,6-10)13-16(14,15)8(11)12/h7-8,13H,2-6H2,1H3
InChIKeySTGMWSPGFFCCMY-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.47
Rot. Bonds4

About N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide (PubChem CID 114293913) has the molecular formula C9H16BrF2NO2S and a molecular weight of 320.20 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide
PubChem CID114293913
Molecular FormulaC9H16BrF2NO2S
Molecular Weight320.20 g/mol
Exact Mass319.01
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H16BrF2NO2S/c1-7-3-2-4-9(5-7,6-10)13-16(14,15)8(11)12/h7-8,13H,2-6H2,1H3
InChIKeySTGMWSPGFFCCMY-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83057948
N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058115
N-[1-(bromomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058253
N-[1-(bromomethyl)cyclohexyl]-1,1-difluoromethanesulfonamide
CID 114293739
N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
CID 114293993
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide
CID 82843496
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,2-dimethylpropane-1-sulfonamide
CID 113271061
N-[1-(bromomethyl)-3-methylcyclohexyl]methanesulfonamide
CID 114293897
N-[1-(bromomethyl)-3-methylcyclohexyl]propane-1-sulfonamide
CID 114293905
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylpropane-2-sulfonamide
CID 114293932
N-[1-(bromomethyl)-3-methylcyclohexyl]butane-1-sulfonamide
CID 114293934
N-[1-(bromomethyl)-3-methylcyclohexyl]propane-2-sulfonamide
CID 114293935

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide (CID 114293913) is N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide is CC1CCCC(CBr)(NS(=O)(=O)C(F)F)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The InChIKey is STGMWSPGFFCCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF2NO2S/c1-7-3-2-4-9(5-7,6-10)13-16(14,15)8(11)12/h7-8,13H,2-6H2,1H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide has a molecular weight of 320.20 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 114293913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).