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

C10H9FO2 — CID 28791499

IUPAC(E)-3-(2-fluorophenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccccc1F
InChIInChI=1S/C10H9FO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-6H,1H3,(H,12,13)/b7-6+
InChIKeyXXKVFOSJPHPHOZ-VOTSOKGWSA-N
MW180.18 g/mol
LogP2.31
Rot. Bonds2

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

(E)-3-(2-fluorophenyl)but-2-enoic acid (PubChem CID 28791499) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)but-2-enoic acid
PubChem CID28791499
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name(E)-3-(2-fluorophenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccccc1F
InChIInChI=1S/C10H9FO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-6H,1H3,(H,12,13)/b7-6+
InChIKeyXXKVFOSJPHPHOZ-VOTSOKGWSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(2-fluorophenyl)but-2-enoic acid 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-[(E)-1-chloroprop-1-en-2-yl]-2-fluorobenzene
CID 118140779
(E)-3-(2-fluorophenyl)but-2-enal
CID 90147584
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
ethane;2-fluorobenzoic acid
CID 91182768
2-bromo-N'-[3-(2-fluorophenyl)but-2-enoyl]benzohydrazide
CID 103598513
1-(5-chloropent-2-en-2-yl)-2-fluorobenzene
CID 79003877
2-fluorobenzoyl chloride
CID 9808
3-(2-fluorophenyl)but-2-enenitrile
CID 76913879
(Z)-3-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)but-2-enamide
CID 86836437
3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one
CID 110903828
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-3-carboxylic acid
CID 126790389
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
CID 126781414

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(2-fluorophenyl)but-2-enoic acid (CID 28791499) is (E)-3-(2-fluorophenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(2-fluorophenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(2-fluorophenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1ccccc1F.
What is the InChIKey of (E)-3-(2-fluorophenyl)but-2-enoic acid?
The InChIKey is XXKVFOSJPHPHOZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9FO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-6H,1H3,(H,12,13)/b7-6+.
What are the key properties of (E)-3-(2-fluorophenyl)but-2-enoic acid?
(E)-3-(2-fluorophenyl)but-2-enoic acid has a molecular weight of 180.18 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)but-2-enoic acid is sourced from PubChem (CID 28791499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).