N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide

C6H12ClF2NO2S — CID 79267741

IUPACN-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(C)C(CCl)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H12ClF2NO2S/c1-4(2)5(3-7)10-13(11,12)6(8)9/h4-6,10H,3H2,1-2H3
InChIKeyPCLKDLRLWAZYJZ-UHFFFAOYSA-N
MW235.68 g/mol
LogP1.39
Rot. Bonds5

About N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide

N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide (PubChem CID 79267741) has the molecular formula C6H12ClF2NO2S and a molecular weight of 235.68 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
PubChem CID79267741
Molecular FormulaC6H12ClF2NO2S
Molecular Weight235.68 g/mol
Exact Mass235.02
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(C)C(CCl)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H12ClF2NO2S/c1-4(2)5(3-7)10-13(11,12)6(8)9/h4-6,10H,3H2,1-2H3
InChIKeyPCLKDLRLWAZYJZ-UHFFFAOYSA-N
XLogP1.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.68
LogP ≤ 51.39
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-chloropropan-2-yl)-1,1-difluoromethanesulfonamide
CID 65030959
N-(1-chloro-4-methylpentan-2-yl)-1,1-difluoromethanesulfonamide
CID 65031240
N-(1-chloro-2-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
CID 65032563
N-(1-chlorobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 65033876
N-(3-chloro-2-methylpropyl)-1,1-difluoromethanesulfonamide
CID 65036776
N-(3-chlorocyclobutyl)-1,1-difluoromethanesulfonamide
CID 65970799
N-(4-chloro-2-methylbutyl)-1,1-difluoromethanesulfonamide
CID 66092048
3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
CID 79585264
N-(5-chloropentan-2-yl)-1,1-difluoromethanesulfonamide
CID 80291099
N-(4-chloro-2-ethylbutyl)-1,1-difluoromethanesulfonamide
CID 80313234
N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058398
N-(1-chloropropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059118

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide (CID 79267741) is N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide is CC(C)C(CCl)NS(=O)(=O)C(F)F.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide?
The InChIKey is PCLKDLRLWAZYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClF2NO2S/c1-4(2)5(3-7)10-13(11,12)6(8)9/h4-6,10H,3H2,1-2H3.
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide?
N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide has a molecular weight of 235.68 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 79267741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).