(4-bromo-2-fluorophenyl) prop-2-enoate

C9H6BrFO2 — CID 174643250

IUPAC(4-bromo-2-fluorophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Br)cc1F
InChIInChI=1S/C9H6BrFO2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h2-5H,1H2
InChIKeyNGQFPTVEGGHTPF-UHFFFAOYSA-N
MW245.05 g/mol
LogP2.68
Rot. Bonds2

About (4-bromo-2-fluorophenyl) prop-2-enoate

(4-bromo-2-fluorophenyl) prop-2-enoate (PubChem CID 174643250) has the molecular formula C9H6BrFO2 and a molecular weight of 245.05 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) prop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) prop-2-enoate
PubChem CID174643250
Molecular FormulaC9H6BrFO2
Molecular Weight245.05 g/mol
Exact Mass243.95
IUPAC Name(4-bromo-2-fluorophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Br)cc1F
InChIInChI=1S/C9H6BrFO2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h2-5H,1H2
InChIKeyNGQFPTVEGGHTPF-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.05
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-bromo-2-fluorophenyl) prop-2-enoate 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

[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
[2-fluoro-4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660275
(5-bromo-1H-indol-3-yl) prop-2-enoate
CID 102248258
1-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 83643848
(4-bromo-2-fluorophenyl) 5-bromofuran-2-carboxylate
CID 16551440
[4-bromo-3,5-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 141004975
2-[4-(3-fluoro-4-prop-2-enoyloxyphenyl)-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
CID 90146916
(E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine
CID 145469877
(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
CID 16563059
5-amino-2-prop-2-enoyloxybenzoic acid
CID 69379168
[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
CID 59739104
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) prop-2-enoate?
The IUPAC name of (4-bromo-2-fluorophenyl) prop-2-enoate (CID 174643250) is (4-bromo-2-fluorophenyl) prop-2-enoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) prop-2-enoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) prop-2-enoate is C=CC(=O)Oc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl) prop-2-enoate?
The InChIKey is NGQFPTVEGGHTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h2-5H,1H2.
What are the key properties of (4-bromo-2-fluorophenyl) prop-2-enoate?
(4-bromo-2-fluorophenyl) prop-2-enoate has a molecular weight of 245.05 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) prop-2-enoate is sourced from PubChem (CID 174643250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).