N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline

C12H16BrF2NO2S — CID 113476479

IUPACN-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline
SMILESCN(c1ccccc1S(=O)(=O)C(F)F)C(C)(C)CBr
InChIInChI=1S/C12H16BrF2NO2S/c1-12(2,8-13)16(3)9-6-4-5-7-10(9)19(17,18)11(14)15/h4-7,11H,8H2,1-3H3
InChIKeyMGUWKDIGYQZJRF-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.29
Rot. Bonds5

About N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline

N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline (PubChem CID 113476479) has the molecular formula C12H16BrF2NO2S and a molecular weight of 356.23 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline
PubChem CID113476479
Molecular FormulaC12H16BrF2NO2S
Molecular Weight356.23 g/mol
Exact Mass355.01
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline
SMILESCN(c1ccccc1S(=O)(=O)C(F)F)C(C)(C)CBr
InChIInChI=1S/C12H16BrF2NO2S/c1-12(2,8-13)16(3)9-6-4-5-7-10(9)19(17,18)11(14)15/h4-7,11H,8H2,1-3H3
InChIKeyMGUWKDIGYQZJRF-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.29
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

2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide
CID 113476487
N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 63392463
N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 63388745
N-(2-cyclopropylethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 133398357
2-[2-(difluoromethylsulfonyl)-N-methylanilino]-N,N-dimethylacetamide
CID 133282320
N'-(2-aminoethyl)-N'-[2-(difluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 62922768
2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid
CID 60830041
N-[2-(difluoromethylsulfonyl)phenyl]-N-methylpiperidin-3-amine
CID 63643765
2-[N-cyclobutyl-2-(difluoromethylsulfonyl)anilino]ethanol
CID 102868971
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
2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide
CID 113426409

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline (CID 113476479) is N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline is CN(c1ccccc1S(=O)(=O)C(F)F)C(C)(C)CBr.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline?
The InChIKey is MGUWKDIGYQZJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2S/c1-12(2,8-13)16(3)9-6-4-5-7-10(9)19(17,18)11(14)15/h4-7,11H,8H2,1-3H3.
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline?
N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline has a molecular weight of 356.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline is sourced from PubChem (CID 113476479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).