N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide

C6H12ClF2NO2S — CID 63397529

IUPACN-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide
SMILESCCCN(CCCl)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12ClF2NO2S/c1-2-4-10(5-3-7)13(11,12)6(8)9/h6H,2-5H2,1H3
InChIKeyILRQDKLSVDBOSK-UHFFFAOYSA-N
MW235.68 g/mol
LogP1.49
Rot. Bonds6

About N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide

N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide (PubChem CID 63397529) has the molecular formula C6H12ClF2NO2S and a molecular weight of 235.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide
PubChem CID63397529
Molecular FormulaC6H12ClF2NO2S
Molecular Weight235.68 g/mol
Exact Mass235.02
IUPAC NameN-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide
SMILESCCCN(CCCl)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12ClF2NO2S/c1-2-4-10(5-3-7)13(11,12)6(8)9/h6H,2-5H2,1H3
InChIKeyILRQDKLSVDBOSK-UHFFFAOYSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.68
LogP ≤ 51.49
H-Bond Donors ≤ 50
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-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide?
The IUPAC name of N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide (CID 63397529) is N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide is CCCN(CCCl)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide?
The InChIKey is ILRQDKLSVDBOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClF2NO2S/c1-2-4-10(5-3-7)13(11,12)6(8)9/h6H,2-5H2,1H3.
What are the key properties of N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide?
N-(2-chloroethyl)-1,1-difluoro-N-propylmethanesulfonamide has a molecular weight of 235.68 g/mol, XLogP of 1.49, 6 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-propylmethanesulfonamide is sourced from PubChem (CID 63397529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).