N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide

C7H14ClF2NO2S — CID 65032582

IUPACN-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)C(F)F
InChIInChI=1S/C7H14ClF2NO2S/c1-3-7(4-2,5-8)11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3
InChIKeyPYSIQKVUIQOUCS-UHFFFAOYSA-N
MW249.71 g/mol
LogP1.93
Rot. Bonds6

About N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide

N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide (PubChem CID 65032582) has the molecular formula C7H14ClF2NO2S and a molecular weight of 249.71 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide
PubChem CID65032582
Molecular FormulaC7H14ClF2NO2S
Molecular Weight249.71 g/mol
Exact Mass249.04
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)C(F)F
InChIInChI=1S/C7H14ClF2NO2S/c1-3-7(4-2,5-8)11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3
InChIKeyPYSIQKVUIQOUCS-UHFFFAOYSA-N
XLogP1.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 51.93
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-(chloromethyl)cyclopentyl]-1,1-difluoromethanesulfonamide
CID 65030570
N-(1-chloro-2-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
CID 65032563
N-(1-chloro-2-methylpropan-2-yl)-1,1-difluoromethanesulfonamide
CID 65033500
N-(4-chloro-2-ethylbutyl)-1,1-difluoromethanesulfonamide
CID 80313234
N-(1,3-dichloro-2-methylpropan-2-yl)-1,1-difluoromethanesulfonamide
CID 81967773
N-[3-(chloromethyl)pentan-3-yl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058250
N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83060151
N-(1-chloro-3-methylpentan-3-yl)-1,1-difluoromethanesulfonamide
CID 106170229
N-(1-chloro-3-methylpentan-3-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106170298
N-[1-chloro-2-(chloromethyl)butan-2-yl]-1,1-difluoromethanesulfonamide
CID 107868448
N-(4-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 116345837
N-(4-chloro-2-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
CID 116345883

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide (CID 65032582) is N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide is CCC(CC)(CCl)NS(=O)(=O)C(F)F.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide?
The InChIKey is PYSIQKVUIQOUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClF2NO2S/c1-3-7(4-2,5-8)11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3.
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide?
N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 249.71 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 65032582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).