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

C9H16ClF2NO2S — CID 65032776

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
SMILESCC1CCC(CCl)(NS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H16ClF2NO2S/c1-7-2-4-9(6-10,5-3-7)13-16(14,15)8(11)12/h7-8,13H,2-6H2,1H3
InChIKeyYRBFAAGNGFDJHW-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.32
Rot. Bonds4

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

N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide (PubChem CID 65032776) has the molecular formula C9H16ClF2NO2S and a molecular weight of 275.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
PubChem CID65032776
Molecular FormulaC9H16ClF2NO2S
Molecular Weight275.75 g/mol
Exact Mass275.06
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
SMILESCC1CCC(CCl)(NS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H16ClF2NO2S/c1-7-2-4-9(6-10,5-3-7)13-16(14,15)8(11)12/h7-8,13H,2-6H2,1H3
InChIKeyYRBFAAGNGFDJHW-UHFFFAOYSA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide (CID 65032776) is N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide is CC1CCC(CCl)(NS(=O)(=O)C(F)F)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
The InChIKey is YRBFAAGNGFDJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF2NO2S/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-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide has a molecular weight of 275.75 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 65032776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).