(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid

C9H5BrClFO2 — CID 131586359

IUPAC(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)ccc(F)c1Br
InChIInChI=1S/C9H5BrClFO2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/b4-1+
InChIKeyYHUPCFIJZBLXFJ-DAFODLJHSA-N
MW279.49 g/mol
LogP3.34
Rot. Bonds2

About (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid

(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid (PubChem CID 131586359) has the molecular formula C9H5BrClFO2 and a molecular weight of 279.49 g/mol. Its IUPAC name is (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
PubChem CID131586359
Molecular FormulaC9H5BrClFO2
Molecular Weight279.49 g/mol
Exact Mass277.91
IUPAC Name(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)ccc(F)c1Br
InChIInChI=1S/C9H5BrClFO2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/b4-1+
InChIKeyYHUPCFIJZBLXFJ-DAFODLJHSA-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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Related Compounds

3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
(E)-3-(2-bromo-3-fluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119002742
(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
CID 171032879
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131245069
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
2-bromo-1-(2-bromo-3-chloro-6-fluorophenyl)ethanone
CID 122235406
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid (CID 131586359) is (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)ccc(F)c1Br.
What is the InChIKey of (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid?
The InChIKey is YHUPCFIJZBLXFJ-DAFODLJHSA-N. The full InChI is InChI=1S/C9H5BrClFO2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/b4-1+.
What are the key properties of (E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid?
(E)-3-(2-bromo-6-chloro-3-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-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 131586359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).