N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide

C5H10BrF2NO2S — CID 80670651

IUPACN-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide
SMILESCC(Br)CN(C)S(=O)(=O)C(F)F
InChIInChI=1S/C5H10BrF2NO2S/c1-4(6)3-9(2)12(10,11)5(7)8/h4-5H,3H2,1-2H3
InChIKeyQNADMRIAPNIWMG-UHFFFAOYSA-N
MW266.11 g/mol
LogP1.25
Rot. Bonds4

About N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide

N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide (PubChem CID 80670651) has the molecular formula C5H10BrF2NO2S and a molecular weight of 266.11 g/mol. Its IUPAC name is N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide
PubChem CID80670651
Molecular FormulaC5H10BrF2NO2S
Molecular Weight266.11 g/mol
Exact Mass264.96
IUPAC NameN-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide
SMILESCC(Br)CN(C)S(=O)(=O)C(F)F
InChIInChI=1S/C5H10BrF2NO2S/c1-4(6)3-9(2)12(10,11)5(7)8/h4-5H,3H2,1-2H3
InChIKeyQNADMRIAPNIWMG-UHFFFAOYSA-N
XLogP1.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 51.25
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-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide?
The IUPAC name of N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide (CID 80670651) is N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide is CC(Br)CN(C)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide?
The InChIKey is QNADMRIAPNIWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrF2NO2S/c1-4(6)3-9(2)12(10,11)5(7)8/h4-5H,3H2,1-2H3.
What are the key properties of N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide?
N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide has a molecular weight of 266.11 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-1,1-difluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 80670651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).