N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide

C7H14BrF2NO2S — CID 80668716

IUPACN-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C7H14BrF2NO2S/c1-2-3-5-11(6-4-8)14(12,13)7(9)10/h7H,2-6H2,1H3
InChIKeyJCYKGOPBNFOFFI-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.04
Rot. Bonds7

About N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide

N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide (PubChem CID 80668716) has the molecular formula C7H14BrF2NO2S and a molecular weight of 294.16 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide
PubChem CID80668716
Molecular FormulaC7H14BrF2NO2S
Molecular Weight294.16 g/mol
Exact Mass292.99
IUPAC NameN-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C7H14BrF2NO2S/c1-2-3-5-11(6-4-8)14(12,13)7(9)10/h7H,2-6H2,1H3
InChIKeyJCYKGOPBNFOFFI-UHFFFAOYSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.04
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)-N-butyl-1,1-difluoromethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide (CID 80668716) is N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide is CCCCN(CCBr)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide?
The InChIKey is JCYKGOPBNFOFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrF2NO2S/c1-2-3-5-11(6-4-8)14(12,13)7(9)10/h7H,2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide?
N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide has a molecular weight of 294.16 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 80668716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).