3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one

C3H2BrF3O2 — CID 162585373

IUPAC3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one
SMILESO=C(C(O)Br)C(F)(F)F
InChIInChI=1S/C3H2BrF3O2/c4-2(9)1(8)3(5,6)7/h2,9H
InChIKeyYVKNYGWKSPFZFG-UHFFFAOYSA-N
MW206.94 g/mol
LogP0.83
Rot. Bonds1

About 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one

3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one (PubChem CID 162585373) has the molecular formula C3H2BrF3O2 and a molecular weight of 206.94 g/mol. Its IUPAC name is 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one.

Molecular Properties

Compound Name3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one
PubChem CID162585373
Molecular FormulaC3H2BrF3O2
Molecular Weight206.94 g/mol
Exact Mass205.92
IUPAC Name3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one
SMILESO=C(C(O)Br)C(F)(F)F
InChIInChI=1S/C3H2BrF3O2/c4-2(9)1(8)3(5,6)7/h2,9H
InChIKeyYVKNYGWKSPFZFG-UHFFFAOYSA-N
XLogP0.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.94
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-1,1,1-trifluoro-3-hydroxypropan-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

(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid
CID 98469172
(3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one
CID 152743649
3-amino-4-bromo-1,1,1-trifluorobutan-2-one
CID 19904779
2-amino-4,4,4-trifluoro-3-oxobutanoic acid
CID 23453164
3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one
CID 24756364
2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one
CID 151490866
alumane;1,1,1,3,5,5-hexafluoropentane-2,4-dione
CID 174770682
1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-one
CID 159576724
lithium;1-bromo-2,2,2-trifluoroethanol;hydride
CID 175003537
3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one
CID 14274190
1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 88662586
2,3-dibromo-3,3-difluoropropanoic acid
CID 14367478

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one?
The IUPAC name of 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one (CID 162585373) is 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one.
What is the SMILES notation for 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one?
The canonical SMILES for 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one is O=C(C(O)Br)C(F)(F)F.
What is the InChIKey of 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one?
The InChIKey is YVKNYGWKSPFZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrF3O2/c4-2(9)1(8)3(5,6)7/h2,9H.
What are the key properties of 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one?
3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one has a molecular weight of 206.94 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one is sourced from PubChem (CID 162585373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).