3-bromo-1,1-difluoropropan-2-one

C3H3BrF2O — CID 45120148

IUPAC3-bromo-1,1-difluoropropan-2-one
SMILESO=C(CBr)C(F)F
InChIInChI=1S/C3H3BrF2O/c4-1-2(7)3(5)6/h3H,1H2
InChIKeyMAZRLHAJUPFISK-UHFFFAOYSA-N
MW172.96 g/mol
LogP1.22
Rot. Bonds2

About 3-bromo-1,1-difluoropropan-2-one

3-bromo-1,1-difluoropropan-2-one (PubChem CID 45120148) has the molecular formula C3H3BrF2O and a molecular weight of 172.96 g/mol. Its IUPAC name is 3-bromo-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-bromo-1,1-difluoropropan-2-one
PubChem CID45120148
Molecular FormulaC3H3BrF2O
Molecular Weight172.96 g/mol
Exact Mass171.93
IUPAC Name3-bromo-1,1-difluoropropan-2-one
SMILESO=C(CBr)C(F)F
InChIInChI=1S/C3H3BrF2O/c4-1-2(7)3(5)6/h3H,1H2
InChIKeyMAZRLHAJUPFISK-UHFFFAOYSA-N
XLogP1.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.96
LogP ≤ 51.22
H-Bond Donors ≤ 50
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 3-bromo-1,1-difluoropropan-2-one?
The IUPAC name of 3-bromo-1,1-difluoropropan-2-one (CID 45120148) is 3-bromo-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-bromo-1,1-difluoropropan-2-one?
The canonical SMILES for 3-bromo-1,1-difluoropropan-2-one is O=C(CBr)C(F)F.
What is the InChIKey of 3-bromo-1,1-difluoropropan-2-one?
The InChIKey is MAZRLHAJUPFISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrF2O/c4-1-2(7)3(5)6/h3H,1H2.
What are the key properties of 3-bromo-1,1-difluoropropan-2-one?
3-bromo-1,1-difluoropropan-2-one has a molecular weight of 172.96 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1-difluoropropan-2-one is sourced from PubChem (CID 45120148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).