N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline

C11H14ClF2NO2S — CID 65027513

IUPACN-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
SMILESCC(C)(CCl)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H14ClF2NO2S/c1-11(2,7-12)15-8-5-3-4-6-9(8)18(16,17)10(13)14/h3-6,10,15H,7H2,1-2H3
InChIKeyUVDJYLJMVSGLRU-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.11
Rot. Bonds5

About N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline

N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline (PubChem CID 65027513) has the molecular formula C11H14ClF2NO2S and a molecular weight of 297.75 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
PubChem CID65027513
Molecular FormulaC11H14ClF2NO2S
Molecular Weight297.75 g/mol
Exact Mass297.04
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
SMILESCC(C)(CCl)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H14ClF2NO2S/c1-11(2,7-12)15-8-5-3-4-6-9(8)18(16,17)10(13)14/h3-6,10,15H,7H2,1-2H3
InChIKeyUVDJYLJMVSGLRU-UHFFFAOYSA-N
XLogP3.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(difluoromethylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 63194149
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
CID 115427654
1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene
CID 66137230
4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 103705332
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856
N-tert-butyl-2-[2-(difluoromethylsulfonyl)anilino]acetamide
CID 78954690
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
N-[2-(difluoromethylsulfonyl)phenyl]-2-(methylamino)acetamide
CID 43232974
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 103656020

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline (CID 65027513) is N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline is CC(C)(CCl)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline?
The InChIKey is UVDJYLJMVSGLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO2S/c1-11(2,7-12)15-8-5-3-4-6-9(8)18(16,17)10(13)14/h3-6,10,15H,7H2,1-2H3.
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline?
N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline has a molecular weight of 297.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 65027513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).