(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid

C10H8BrFO2 — CID 166092218

IUPAC(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrFO2/c1-6(4-10(13)14)7-2-3-9(12)8(11)5-7/h2-5H,1H3,(H,13,14)/b6-4+
InChIKeyZHESAISHNFTREX-GQCTYLIASA-N
MW259.07 g/mol
LogP3.08
Rot. Bonds2

About (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid

(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid (PubChem CID 166092218) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
PubChem CID166092218
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Name(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrFO2/c1-6(4-10(13)14)7-2-3-9(12)8(11)5-7/h2-5H,1H3,(H,13,14)/b6-4+
InChIKeyZHESAISHNFTREX-GQCTYLIASA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
3-bromo-4-fluorobenzoyl bromide
CID 3018761
(E)-3-(3-bromo-5-fluorophenyl)but-2-enoic acid
CID 166092470
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528184
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
(E)-3-(4-ethoxy-3-fluorophenyl)but-2-enoic acid
CID 82287324
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid
CID 21322547
(E)-3-(4-formylphenyl)but-2-enoic acid
CID 135376045

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid (CID 166092218) is (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(F)c(Br)c1.
What is the InChIKey of (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid?
The InChIKey is ZHESAISHNFTREX-GQCTYLIASA-N. The full InChI is InChI=1S/C10H8BrFO2/c1-6(4-10(13)14)7-2-3-9(12)8(11)5-7/h2-5H,1H3,(H,13,14)/b6-4+.
What are the key properties of (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid?
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid has a molecular weight of 259.07 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid is sourced from PubChem (CID 166092218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).