N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline

C10H11ClF3NO2S — CID 63388790

IUPACN-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline
SMILESCN(CCCl)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H11ClF3NO2S/c1-15(7-6-11)8-2-4-9(5-3-8)18(16,17)10(12,13)14/h2-5H,6-7H2,1H3
InChIKeyXZNOCOHCCTTZPH-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.66
Rot. Bonds4

About N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline

N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline (PubChem CID 63388790) has the molecular formula C10H11ClF3NO2S and a molecular weight of 301.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline
PubChem CID63388790
Molecular FormulaC10H11ClF3NO2S
Molecular Weight301.72 g/mol
Exact Mass301.02
IUPAC NameN-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline
SMILESCN(CCCl)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H11ClF3NO2S/c1-15(7-6-11)8-2-4-9(5-3-8)18(16,17)10(12,13)14/h2-5H,6-7H2,1H3
InChIKeyXZNOCOHCCTTZPH-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.66
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)-N-methyl-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline (CID 63388790) is N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline is CN(CCCl)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is XZNOCOHCCTTZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO2S/c1-15(7-6-11)8-2-4-9(5-3-8)18(16,17)10(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline?
N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 301.72 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 63388790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).