1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone

C11H9BrF2O3 — CID 106944374

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
SMILESO=C(CC1OCCO1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H9BrF2O3/c12-6-1-2-7(13)10(11(6)14)8(15)5-9-16-3-4-17-9/h1-2,9H,3-5H2
InChIKeyFBKVCBXGQMBQCP-UHFFFAOYSA-N
MW307.09 g/mol
LogP2.67
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone

1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone (PubChem CID 106944374) has the molecular formula C11H9BrF2O3 and a molecular weight of 307.09 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
PubChem CID106944374
Molecular FormulaC11H9BrF2O3
Molecular Weight307.09 g/mol
Exact Mass305.97
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
SMILESO=C(CC1OCCO1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H9BrF2O3/c12-6-1-2-7(13)10(11(6)14)8(15)5-9-16-3-4-17-9/h1-2,9H,3-5H2
InChIKeyFBKVCBXGQMBQCP-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone 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-(2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 66570616
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone
CID 106944089
2-(1,3-dioxolan-2-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 103543680
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 106941670
1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
1-(3-bromo-2,6-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 106941686
2-anilino-1-(3-bromo-2,6-difluorophenyl)ethanone
CID 106943998
(3-bromo-2,6-difluorophenyl)-(furan-3-yl)methanone
CID 106941716
azetidin-3-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944077
(3-bromo-2,6-difluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 106944382

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone (CID 106944374) is 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone is O=C(CC1OCCO1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone?
The InChIKey is FBKVCBXGQMBQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O3/c12-6-1-2-7(13)10(11(6)14)8(15)5-9-16-3-4-17-9/h1-2,9H,3-5H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone?
1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone has a molecular weight of 307.09 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone is sourced from PubChem (CID 106944374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).