N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline

C10H12ClF2NO2S — CID 63388745

IUPACN-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
SMILESCN(CCCl)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H12ClF2NO2S/c1-14(7-6-11)8-4-2-3-5-9(8)17(15,16)10(12)13/h2-5,10H,6-7H2,1H3
InChIKeyVPIQARXCGUJDGE-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.36
Rot. Bonds5

About N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline

N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline (PubChem CID 63388745) has the molecular formula C10H12ClF2NO2S and a molecular weight of 283.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
PubChem CID63388745
Molecular FormulaC10H12ClF2NO2S
Molecular Weight283.73 g/mol
Exact Mass283.02
IUPAC NameN-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
SMILESCN(CCCl)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H12ClF2NO2S/c1-14(7-6-11)8-4-2-3-5-9(8)17(15,16)10(12)13/h2-5,10H,6-7H2,1H3
InChIKeyVPIQARXCGUJDGE-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-(difluoromethylsulfonyl)-N-methylaniline?
The IUPAC name of N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline (CID 63388745) is N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline.
What is the SMILES notation for N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline?
The canonical SMILES for N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline is CN(CCCl)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline?
The InChIKey is VPIQARXCGUJDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2NO2S/c1-14(7-6-11)8-4-2-3-5-9(8)17(15,16)10(12)13/h2-5,10H,6-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline?
N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline has a molecular weight of 283.73 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline is sourced from PubChem (CID 63388745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).