N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide

C4H8BrF2NO2S — CID 114294320

IUPACN-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C4H8BrF2NO2S/c1-3(2-5)8-11(9,10)4(6)7/h3-4,8H,2H2,1H3
InChIKeyDXNKVXFMZXTRJI-UHFFFAOYSA-N
MW252.08 g/mol
LogP0.91
Rot. Bonds4

About N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide

N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide (PubChem CID 114294320) has the molecular formula C4H8BrF2NO2S and a molecular weight of 252.08 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide
PubChem CID114294320
Molecular FormulaC4H8BrF2NO2S
Molecular Weight252.08 g/mol
Exact Mass250.94
IUPAC NameN-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide
SMILESCC(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C4H8BrF2NO2S/c1-3(2-5)8-11(9,10)4(6)7/h3-4,8H,2H2,1H3
InChIKeyDXNKVXFMZXTRJI-UHFFFAOYSA-N
XLogP0.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 64295572
Methanesulfonamide, N-(3-bromopropyl)-1,1,1-trifluoro-
CID 87129730
N-(3-bromopropyl)-1,1-difluoromethanesulfonamide
CID 43133757
N-butan-2-yl-1,1-difluoromethanesulfonamide
CID 62732371
N-(1-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058402
N-(3-bromopropyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058511
N-(1-bromopropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058543
1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide
CID 83086503
N-(4-bromobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 83179409
N-(4-bromobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83180717
N-(4-bromopentan-2-yl)-1,1-difluoromethanesulfonamide
CID 104111157
N-(1-bromopropan-2-yl)-1,1-difluoro-N-methylmethanesulfonamide
CID 104556430

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide (CID 114294320) is N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide is CC(CBr)NS(=O)(=O)C(F)F.
What is the InChIKey of N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide?
The InChIKey is DXNKVXFMZXTRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrF2NO2S/c1-3(2-5)8-11(9,10)4(6)7/h3-4,8H,2H2,1H3.
What are the key properties of N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide?
N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide has a molecular weight of 252.08 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 114294320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).