1-bromo-1,1,3-trifluoropropan-2-one

C3H2BrF3O — CID 22245233

IUPAC1-bromo-1,1,3-trifluoropropan-2-one
SMILESO=C(CF)C(F)(F)Br
InChIInChI=1S/C3H2BrF3O/c4-3(6,7)2(8)1-5/h1H2
InChIKeyRBDCXQPBBKIRKT-UHFFFAOYSA-N
MW190.95 g/mol
LogP1.51
Rot. Bonds2

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

1-bromo-1,1,3-trifluoropropan-2-one (PubChem CID 22245233) has the molecular formula C3H2BrF3O and a molecular weight of 190.95 g/mol. Its IUPAC name is 1-bromo-1,1,3-trifluoropropan-2-one.

Molecular Properties

Compound Name1-bromo-1,1,3-trifluoropropan-2-one
PubChem CID22245233
Molecular FormulaC3H2BrF3O
Molecular Weight190.95 g/mol
Exact Mass189.92
IUPAC Name1-bromo-1,1,3-trifluoropropan-2-one
SMILESO=C(CF)C(F)(F)Br
InChIInChI=1S/C3H2BrF3O/c4-3(6,7)2(8)1-5/h1H2
InChIKeyRBDCXQPBBKIRKT-UHFFFAOYSA-N
XLogP1.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.95
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-1,1,3-trifluoropropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Dibromo-3,3,3-trifluoroacetone
CID 550523
3-Bromo-1,1,1-trifluoro-2-propanone
CID 79008
Bromopentafluoroacetone
CID 2736352
1-Bromo-1,1-difluoropropan-2-one
CID 22245231
3-Bromo-1,1-difluoropropan-2-one
CID 45120148
1,1-Dibromo-3,3-difluoropropan-2-one
CID 56776430
1,1,1-Tribromotrifluoroacetone
CID 10286808
1-Bromo-1,3,3-trifluoropropan-2-one
CID 21918778
1,3-Dibromo-1,1,3-trifluoropropan-2-one
CID 22245225
1,1,3-Tribromo-1,3,3-trifluoropropan-2-one
CID 22245228
1,3,3-Tribromo-1,1-difluoropropan-2-one
CID 22245229
1,3-Dibromo-1,1-difluoropropan-2-one
CID 22245232

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,3-trifluoropropan-2-one?
The IUPAC name of 1-bromo-1,1,3-trifluoropropan-2-one (CID 22245233) is 1-bromo-1,1,3-trifluoropropan-2-one.
What is the SMILES notation for 1-bromo-1,1,3-trifluoropropan-2-one?
The canonical SMILES for 1-bromo-1,1,3-trifluoropropan-2-one is O=C(CF)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1,3-trifluoropropan-2-one?
The InChIKey is RBDCXQPBBKIRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrF3O/c4-3(6,7)2(8)1-5/h1H2.
What are the key properties of 1-bromo-1,1,3-trifluoropropan-2-one?
1-bromo-1,1,3-trifluoropropan-2-one has a molecular weight of 190.95 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,3-trifluoropropan-2-one is sourced from PubChem (CID 22245233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).