(E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid

C9H5BrClFO2 — CID 83402629

IUPAC(E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)cc(Cl)c1F
InChIInChI=1S/C9H5BrClFO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,(H,13,14)/b2-1+
InChIKeyHSOFIQYCUAPRFH-OWOJBTEDSA-N
MW279.49 g/mol
LogP3.34
Rot. Bonds2

About (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid

(E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid (PubChem CID 83402629) has the molecular formula C9H5BrClFO2 and a molecular weight of 279.49 g/mol. Its IUPAC name is (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid
PubChem CID83402629
Molecular FormulaC9H5BrClFO2
Molecular Weight279.49 g/mol
Exact Mass277.91
IUPAC Name(E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)cc(Cl)c1F
InChIInChI=1S/C9H5BrClFO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,(H,13,14)/b2-1+
InChIKeyHSOFIQYCUAPRFH-OWOJBTEDSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid (CID 83402629) is (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)cc(Cl)c1F.
What is the InChIKey of (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid?
The InChIKey is HSOFIQYCUAPRFH-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H5BrClFO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid?
(E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid has a molecular weight of 279.49 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-3-chloro-2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83402629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).