N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide

C9H16BrF2NO2S — CID 114293993

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
SMILESCC1CCC(CBr)(NS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H16BrF2NO2S/c1-7-2-4-9(6-10,5-3-7)13-16(14,15)8(11)12/h7-8,13H,2-6H2,1H3
InChIKeyWAJOQGQPCOEWOS-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.47
Rot. Bonds4

About N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide (PubChem CID 114293993) has the molecular formula C9H16BrF2NO2S and a molecular weight of 320.20 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
PubChem CID114293993
Molecular FormulaC9H16BrF2NO2S
Molecular Weight320.20 g/mol
Exact Mass319.01
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
SMILESCC1CCC(CBr)(NS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H16BrF2NO2S/c1-7-2-4-9(6-10,5-3-7)13-16(14,15)8(11)12/h7-8,13H,2-6H2,1H3
InChIKeyWAJOQGQPCOEWOS-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'}

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Related Compounds

N-(1,4-dimethylcyclohexyl)-1,1,1-trifluoromethanesulfonamide
CID 177855033
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)-3-methylcyclohexyl]-1,1-difluoromethanesulfonamide
CID 114293913
N-[1-(bromomethyl)-4-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide
CID 82843497
N-[1-(bromomethyl)cyclohexyl]methanesulfonamide
CID 114293723
N-[1-(bromomethyl)-4-methylcyclohexyl]methanesulfonamide
CID 114293976
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,2-dimethylpropane-1-sulfonamide
CID 114293984
N-[1-(bromomethyl)-4-methylcyclohexyl]propane-1-sulfonamide
CID 114293986
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-methylpropane-2-sulfonamide
CID 114294015

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide (CID 114293993) is N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide is CC1CCC(CBr)(NS(=O)(=O)C(F)F)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The InChIKey is WAJOQGQPCOEWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF2NO2S/c1-7-2-4-9(6-10,5-3-7)13-16(14,15)8(11)12/h7-8,13H,2-6H2,1H3.
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
N-[1-(bromomethyl)-4-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)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 114293993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).