N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide

C6H12BrF2NO2S — CID 80671401

IUPACN-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-5(2)10(4-3-7)13(11,12)6(8)9/h5-6H,3-4H2,1-2H3
InChIKeyVVXQQRYSNRNQJL-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.64
Rot. Bonds5

About N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide

N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide (PubChem CID 80671401) has the molecular formula C6H12BrF2NO2S and a molecular weight of 280.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide
PubChem CID80671401
Molecular FormulaC6H12BrF2NO2S
Molecular Weight280.13 g/mol
Exact Mass278.97
IUPAC NameN-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-5(2)10(4-3-7)13(11,12)6(8)9/h5-6H,3-4H2,1-2H3
InChIKeyVVXQQRYSNRNQJL-UHFFFAOYSA-N
XLogP1.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide (CID 80671401) is N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide is CC(C)N(CCBr)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide?
The InChIKey is VVXQQRYSNRNQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrF2NO2S/c1-5(2)10(4-3-7)13(11,12)6(8)9/h5-6H,3-4H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide?
N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide has a molecular weight of 280.13 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1,1-difluoro-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 80671401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).