N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

C12H21ClF3NO2S — CID 83058113

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC1CCC(CCl)(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H21ClF3NO2S/c1-10-3-6-11(9-13,7-4-10)17-20(18,19)8-2-5-12(14,15)16/h10,17H,2-9H2,1H3
InChIKeyHXRDIINKMGWILH-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.44
Rot. Bonds6

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

N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058113) has the molecular formula C12H21ClF3NO2S and a molecular weight of 335.82 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058113
Molecular FormulaC12H21ClF3NO2S
Molecular Weight335.82 g/mol
Exact Mass335.09
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC1CCC(CCl)(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H21ClF3NO2S/c1-10-3-6-11(9-13,7-4-10)17-20(18,19)8-2-5-12(14,15)16/h10,17H,2-9H2,1H3
InChIKeyHXRDIINKMGWILH-UHFFFAOYSA-N
XLogP3.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.44
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]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83058113) is N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is CC1CCC(CCl)(NS(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is HXRDIINKMGWILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO2S/c1-10-3-6-11(9-13,7-4-10)17-20(18,19)8-2-5-12(14,15)16/h10,17H,2-9H2,1H3.
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 335.82 g/mol, XLogP of 3.44, 6 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]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).