1-bromo-2,2-difluoroethanol

C2H3BrF2O — CID 87083635

IUPAC1-bromo-2,2-difluoroethanol
SMILESOC(Br)C(F)F
InChIInChI=1S/C2H3BrF2O/c3-1(6)2(4)5/h1-2,6H
InChIKeyCXVXKYXQOWNIHF-UHFFFAOYSA-N
MW160.95 g/mol
LogP0.96
Rot. Bonds1

About 1-bromo-2,2-difluoroethanol

1-bromo-2,2-difluoroethanol (PubChem CID 87083635) has the molecular formula C2H3BrF2O and a molecular weight of 160.95 g/mol. Its IUPAC name is 1-bromo-2,2-difluoroethanol.

Molecular Properties

Compound Name1-bromo-2,2-difluoroethanol
PubChem CID87083635
Molecular FormulaC2H3BrF2O
Molecular Weight160.95 g/mol
Exact Mass159.93
IUPAC Name1-bromo-2,2-difluoroethanol
SMILESOC(Br)C(F)F
InChIInChI=1S/C2H3BrF2O/c3-1(6)2(4)5/h1-2,6H
InChIKeyCXVXKYXQOWNIHF-UHFFFAOYSA-N
XLogP0.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.95
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-bromo-2,2-difluoroethanol?
The IUPAC name of 1-bromo-2,2-difluoroethanol (CID 87083635) is 1-bromo-2,2-difluoroethanol.
What is the SMILES notation for 1-bromo-2,2-difluoroethanol?
The canonical SMILES for 1-bromo-2,2-difluoroethanol is OC(Br)C(F)F.
What is the InChIKey of 1-bromo-2,2-difluoroethanol?
The InChIKey is CXVXKYXQOWNIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3BrF2O/c3-1(6)2(4)5/h1-2,6H.
What are the key properties of 1-bromo-2,2-difluoroethanol?
1-bromo-2,2-difluoroethanol has a molecular weight of 160.95 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-difluoroethanol is sourced from PubChem (CID 87083635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).