N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide

C8H16ClF2NO2S — CID 63400576

IUPACN-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)C(F)F
InChIInChI=1S/C8H16ClF2NO2S/c1-3-7(4-2)12(6-5-9)15(13,14)8(10)11/h7-8H,3-6H2,1-2H3
InChIKeyBXPILGOEEVOCGH-UHFFFAOYSA-N
MW263.74 g/mol
LogP2.27
Rot. Bonds7

About N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide

N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide (PubChem CID 63400576) has the molecular formula C8H16ClF2NO2S and a molecular weight of 263.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide
PubChem CID63400576
Molecular FormulaC8H16ClF2NO2S
Molecular Weight263.74 g/mol
Exact Mass263.06
IUPAC NameN-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)C(F)F
InChIInChI=1S/C8H16ClF2NO2S/c1-3-7(4-2)12(6-5-9)15(13,14)8(10)11/h7-8H,3-6H2,1-2H3
InChIKeyBXPILGOEEVOCGH-UHFFFAOYSA-N
XLogP2.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.74
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877244
N-(2-chloroethyl)-N-cyclohexyl-1,1-difluoromethanesulfonamide
CID 63396346
N-(3-chloropropyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 63396417
N-(2-chloroethyl)-N-cyclopentyl-1,1-difluoromethanesulfonamide
CID 63396639
N-butyl-N-(2-chloroethyl)-1,1-difluoromethanesulfonamide
CID 63396850
N-(2-chloropropyl)-1,1-difluoro-N-methylmethanesulfonamide
CID 63397310
N-(2-chloroethyl)-N-cyclopropyl-1,1-difluoromethanesulfonamide
CID 63397322
N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide
CID 63397529
N-(2-chloroethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 63397676
1-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 63666810
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 64586680
3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 79586010

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide?
The IUPAC name of N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide (CID 63400576) is N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide is CCC(CC)N(CCCl)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide?
The InChIKey is BXPILGOEEVOCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClF2NO2S/c1-3-7(4-2)12(6-5-9)15(13,14)8(10)11/h7-8H,3-6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide?
N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide has a molecular weight of 263.74 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1,1-difluoro-N-pentan-3-ylmethanesulfonamide is sourced from PubChem (CID 63400576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).