1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one

C3Br2ClF3O — CID 10171803

IUPAC1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one
SMILESO=C(C(F)(F)F)C(Cl)(Br)Br
InChIInChI=1S/C3Br2ClF3O/c4-2(5,6)1(10)3(7,8)9
InChIKeyNOMOVTDZDRMNQQ-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.80
Rot. Bonds1

About 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one

1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one (PubChem CID 10171803) has the molecular formula C3Br2ClF3O and a molecular weight of 304.29 g/mol. Its IUPAC name is 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one.

Molecular Properties

Compound Name1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one
PubChem CID10171803
Molecular FormulaC3Br2ClF3O
Molecular Weight304.29 g/mol
Exact Mass301.80
IUPAC Name1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one
SMILESO=C(C(F)(F)F)C(Cl)(Br)Br
InChIInChI=1S/C3Br2ClF3O/c4-2(5,6)1(10)3(7,8)9
InChIKeyNOMOVTDZDRMNQQ-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-dibromo-1-chloro-3,3,3-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

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one?
The IUPAC name of 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one (CID 10171803) is 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one.
What is the SMILES notation for 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one?
The canonical SMILES for 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one is O=C(C(F)(F)F)C(Cl)(Br)Br.
What is the InChIKey of 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one?
The InChIKey is NOMOVTDZDRMNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Br2ClF3O/c4-2(5,6)1(10)3(7,8)9.
What are the key properties of 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one?
1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one has a molecular weight of 304.29 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-1-chloro-3,3,3-trifluoropropan-2-one is sourced from PubChem (CID 10171803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).