N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide

C6H12BrF2NO3S — CID 80672459

IUPACN-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO3S/c1-10(3-5(7)4-13-2)14(11,12)6(8)9/h5-6H,3-4H2,1-2H3
InChIKeyMLMMMVWFHKPYOP-UHFFFAOYSA-N
MW296.13 g/mol
LogP0.88
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide

N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide (PubChem CID 80672459) has the molecular formula C6H12BrF2NO3S and a molecular weight of 296.13 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide
PubChem CID80672459
Molecular FormulaC6H12BrF2NO3S
Molecular Weight296.13 g/mol
Exact Mass294.97
IUPAC NameN-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO3S/c1-10(3-5(7)4-13-2)14(11,12)6(8)9/h5-6H,3-4H2,1-2H3
InChIKeyMLMMMVWFHKPYOP-UHFFFAOYSA-N
XLogP0.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide (CID 80672459) is N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide is COCC(Br)CN(C)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide?
The InChIKey is MLMMMVWFHKPYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrF2NO3S/c1-10(3-5(7)4-13-2)14(11,12)6(8)9/h5-6H,3-4H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide?
N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide has a molecular weight of 296.13 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-1,1-difluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 80672459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).