1-bromo-2,2-difluoro-3-methoxypropane

C4H7BrF2O — CID 138040027

IUPAC1-bromo-2,2-difluoro-3-methoxypropane
SMILESCOCC(F)(F)CBr
InChIInChI=1S/C4H7BrF2O/c1-8-3-4(6,7)2-5/h2-3H2,1H3
InChIKeyPKLLXFAFOCUCCR-UHFFFAOYSA-N
MW189.00 g/mol
LogP1.66
Rot. Bonds3

About 1-bromo-2,2-difluoro-3-methoxypropane

1-bromo-2,2-difluoro-3-methoxypropane (PubChem CID 138040027) has the molecular formula C4H7BrF2O and a molecular weight of 189.00 g/mol. Its IUPAC name is 1-bromo-2,2-difluoro-3-methoxypropane.

Molecular Properties

Compound Name1-bromo-2,2-difluoro-3-methoxypropane
PubChem CID138040027
Molecular FormulaC4H7BrF2O
Molecular Weight189.00 g/mol
Exact Mass187.96
IUPAC Name1-bromo-2,2-difluoro-3-methoxypropane
SMILESCOCC(F)(F)CBr
InChIInChI=1S/C4H7BrF2O/c1-8-3-4(6,7)2-5/h2-3H2,1H3
InChIKeyPKLLXFAFOCUCCR-UHFFFAOYSA-N
XLogP1.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.00
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-1,1,2-trifluoroethyl ethyl ether
CID 136222
1-Bromo-3-(trifluoromethoxy)propane
CID 53255476
2-Bromo-1-ethoxy-1,1-difluoroethane
CID 119095764
1-(2-Bromo-1,1,2-trifluoroethoxy)propane
CID 134920416
2-(Bromomethyl)-1,1,1-trifluoro-3-methoxypropane
CID 177798653
CID 178200085
CID 178200085
2,3-Dibromo-3-ethoxy-1,1,1-trifluoropropane
CID 10518283
1,3-Dibromo-2,2-difluoro-1,3-dimethoxypropane
CID 12768814
1-(2-Bromo-1,1-difluoroethoxy)propane
CID 134920415
(2S)-2-bromo-1-ethoxy-1,1,2-trifluoroethane
CID 637130
2-Bromo-3-methoxy-1,1,1-trifluoropropane
CID 5019706
(2R)-2-bromo-1,1,1-trifluoro-3-methoxypropane
CID 40424776

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-difluoro-3-methoxypropane?
The IUPAC name of 1-bromo-2,2-difluoro-3-methoxypropane (CID 138040027) is 1-bromo-2,2-difluoro-3-methoxypropane.
What is the SMILES notation for 1-bromo-2,2-difluoro-3-methoxypropane?
The canonical SMILES for 1-bromo-2,2-difluoro-3-methoxypropane is COCC(F)(F)CBr.
What is the InChIKey of 1-bromo-2,2-difluoro-3-methoxypropane?
The InChIKey is PKLLXFAFOCUCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrF2O/c1-8-3-4(6,7)2-5/h2-3H2,1H3.
What are the key properties of 1-bromo-2,2-difluoro-3-methoxypropane?
1-bromo-2,2-difluoro-3-methoxypropane has a molecular weight of 189.00 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-difluoro-3-methoxypropane is sourced from PubChem (CID 138040027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).