N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline

C11H14ClF2NO2S — CID 63392463

IUPACN-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline
SMILESCC(Cl)CN(C)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H14ClF2NO2S/c1-8(12)7-15(2)9-5-3-4-6-10(9)18(16,17)11(13)14/h3-6,8,11H,7H2,1-2H3
InChIKeyAUTQUCDQNNAQMZ-UHFFFAOYSA-N
MW297.75 g/mol
LogP2.75
Rot. Bonds5

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

N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline (PubChem CID 63392463) has the molecular formula C11H14ClF2NO2S and a molecular weight of 297.75 g/mol. Its IUPAC name is N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline.

Molecular Properties

Compound NameN-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline
PubChem CID63392463
Molecular FormulaC11H14ClF2NO2S
Molecular Weight297.75 g/mol
Exact Mass297.04
IUPAC NameN-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline
SMILESCC(Cl)CN(C)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H14ClF2NO2S/c1-8(12)7-15(2)9-5-3-4-6-10(9)18(16,17)11(13)14/h3-6,8,11H,7H2,1-2H3
InChIKeyAUTQUCDQNNAQMZ-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 63388745
2-[2-(difluoromethylsulfonyl)-N-methylanilino]-N,N-dimethylacetamide
CID 133282320
N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 113476479
N-(2-cyclopropylethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 133398357
2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid
CID 60830041
1-(N-methyl-2-methylsulfonylanilino)propan-2-ol
CID 62335208
N-(2-chloropropyl)-2-fluoro-N-methylbenzenesulfonamide
CID 63397262
N'-(2-aminoethyl)-N'-[2-(difluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 62922768
1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene
CID 66137230
1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene
CID 63205183
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
1-[2-(difluoromethylsulfonyl)phenyl]-N-methylpropan-2-amine
CID 55219614

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline?
The IUPAC name of N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline (CID 63392463) is N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline.
What is the SMILES notation for N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline?
The canonical SMILES for N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline is CC(Cl)CN(C)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline?
The InChIKey is AUTQUCDQNNAQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO2S/c1-8(12)7-15(2)9-5-3-4-6-10(9)18(16,17)11(13)14/h3-6,8,11H,7H2,1-2H3.
What are the key properties of N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline?
N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline has a molecular weight of 297.75 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline is sourced from PubChem (CID 63392463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).