2-bromo-1,1,1-trifluoro-3-methoxypropane

C4H6BrF3O — CID 5019706

IUPAC2-bromo-1,1,1-trifluoro-3-methoxypropane
SMILESCOCC(Br)C(F)(F)F
InChIInChI=1S/C4H6BrF3O/c1-9-2-3(5)4(6,7)8/h3H,2H2,1H3
InChIKeyFYSQBSZARDNGLE-UHFFFAOYSA-N
MW206.99 g/mol
LogP1.96
Rot. Bonds2

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

2-bromo-1,1,1-trifluoro-3-methoxypropane (PubChem CID 5019706) has the molecular formula C4H6BrF3O and a molecular weight of 206.99 g/mol. Its IUPAC name is 2-bromo-1,1,1-trifluoro-3-methoxypropane.

Molecular Properties

Compound Name2-bromo-1,1,1-trifluoro-3-methoxypropane
PubChem CID5019706
Molecular FormulaC4H6BrF3O
Molecular Weight206.99 g/mol
Exact Mass205.96
IUPAC Name2-bromo-1,1,1-trifluoro-3-methoxypropane
SMILESCOCC(Br)C(F)(F)F
InChIInChI=1S/C4H6BrF3O/c1-9-2-3(5)4(6,7)8/h3H,2H2,1H3
InChIKeyFYSQBSZARDNGLE-UHFFFAOYSA-N
XLogP1.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.99
LogP ≤ 51.96
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
(2S)-2-bromo-1-ethoxy-1,1,2-trifluoroethane
CID 637130
2-Bromo-1-ethoxy-1,1-difluoroethane
CID 119095764
1-(2-Bromo-1,1,2-trifluoroethoxy)propane
CID 134920416
1-Bromo-2,2-difluoro-3-methoxypropane
CID 138040027
2,3-Dibromo-3-ethoxy-1,1,1-trifluoropropane
CID 10518283
1-(2-Bromo-1,1-difluoroethoxy)propane
CID 134920415
(2R)-2-bromo-1,1,1-trifluoro-3-methoxypropane
CID 40424776
1,2-Dibromo-3-ethoxy-1,1-difluoropropane
CID 53993859
3-(Bromomethoxy)-1,1,1-trifluoropropane
CID 59366616
1-Bromo-1-(trifluoromethoxy)ethane
CID 89188692

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,1-trifluoro-3-methoxypropane?
The IUPAC name of 2-bromo-1,1,1-trifluoro-3-methoxypropane (CID 5019706) is 2-bromo-1,1,1-trifluoro-3-methoxypropane.
What is the SMILES notation for 2-bromo-1,1,1-trifluoro-3-methoxypropane?
The canonical SMILES for 2-bromo-1,1,1-trifluoro-3-methoxypropane is COCC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1-trifluoro-3-methoxypropane?
The InChIKey is FYSQBSZARDNGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrF3O/c1-9-2-3(5)4(6,7)8/h3H,2H2,1H3.
What are the key properties of 2-bromo-1,1,1-trifluoro-3-methoxypropane?
2-bromo-1,1,1-trifluoro-3-methoxypropane has a molecular weight of 206.99 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1-trifluoro-3-methoxypropane is sourced from PubChem (CID 5019706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).