N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine

C9H18ClF2NO2S — CID 107488098

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)CCCN(CCCl)CC(F)F
InChIInChI=1S/C9H18ClF2NO2S/c1-2-16(14,15)7-3-5-13(6-4-10)8-9(11)12/h9H,2-8H2,1H3
InChIKeyJPMUXZAXSMNMHP-UHFFFAOYSA-N
MW277.76 g/mol
LogP1.62
Rot. Bonds9

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine (PubChem CID 107488098) has the molecular formula C9H18ClF2NO2S and a molecular weight of 277.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine
PubChem CID107488098
Molecular FormulaC9H18ClF2NO2S
Molecular Weight277.76 g/mol
Exact Mass277.07
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)CCCN(CCCl)CC(F)F
InChIInChI=1S/C9H18ClF2NO2S/c1-2-16(14,15)7-3-5-13(6-4-10)8-9(11)12/h9H,2-8H2,1H3
InChIKeyJPMUXZAXSMNMHP-UHFFFAOYSA-N
XLogP1.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-fluoropropan-1-amine
CID 107488033
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107487933
N-(2-chloroethyl)-2,2-difluoro-N-(2-methylsulfanylethyl)ethanamine
CID 107487839
N-(2-chloroethyl)-N-(2-ethylsulfonylethyl)-2,2,2-trifluoroethanamine
CID 107488814
3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile
CID 65092853
N-(2-chloroethyl)-2,2-difluoro-N-[2-(2-methoxyethoxy)ethyl]ethanamine
CID 107487831
N-(2-chloroethyl)-2,2-difluoro-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 107488038
N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine
CID 107487813
N-(2-bromoethyl)-N-(2,2-difluoroethyl)heptan-1-amine
CID 107487527
N-(2-chloroethyl)-N-ethyl-4-methylpentan-1-amine
CID 83169075
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide
CID 107492877
N-(2-chloroethyl)-1-cyclopropyl-N-(2,2-difluoroethyl)methanesulfonamide
CID 107492869

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine (CID 107488098) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine is CCS(=O)(=O)CCCN(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine?
The InChIKey is JPMUXZAXSMNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClF2NO2S/c1-2-16(14,15)7-3-5-13(6-4-10)8-9(11)12/h9H,2-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine has a molecular weight of 277.76 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethylsulfonylpropan-1-amine is sourced from PubChem (CID 107488098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).