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

C10H9FO2 — CID 67719232

IUPAC2-(3-fluorophenyl)but-2-enoic acid
SMILESCC=C(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C10H9FO2/c1-2-9(10(12)13)7-4-3-5-8(11)6-7/h2-6H,1H3,(H,12,13)
InChIKeyLZQYUUGMFQXOIX-UHFFFAOYSA-N
MW180.18 g/mol
LogP2.31
Rot. Bonds2

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

2-(3-fluorophenyl)but-2-enoic acid (PubChem CID 67719232) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-(3-fluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)but-2-enoic acid
PubChem CID67719232
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name2-(3-fluorophenyl)but-2-enoic acid
SMILESCC=C(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C10H9FO2/c1-2-9(10(12)13)7-4-3-5-8(11)6-7/h2-6H,1H3,(H,12,13)
InChIKeyLZQYUUGMFQXOIX-UHFFFAOYSA-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 2-(3-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

2-(2,6-difluorophenyl)but-2-enoic acid
CID 90368783
4-(3-fluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 85213230
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952414
(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one
CID 103447329
3-fluorobenzoyl bromide
CID 20822510
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
methyl 3-fluorobenzoate
CID 521184
(Z)-3-(3-fluorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83952444
methyl (Z)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoate
CID 82017646
bismuth tris(3-fluorobenzoate)
CID 132504465
acetaldehyde;1,3-difluorobenzene
CID 160854263
1-(3-fluorophenyl)-2-methylprop-2-en-1-one
CID 11159505

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)but-2-enoic acid?
The IUPAC name of 2-(3-fluorophenyl)but-2-enoic acid (CID 67719232) is 2-(3-fluorophenyl)but-2-enoic acid.
What is the SMILES notation for 2-(3-fluorophenyl)but-2-enoic acid?
The canonical SMILES for 2-(3-fluorophenyl)but-2-enoic acid is CC=C(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)but-2-enoic acid?
The InChIKey is LZQYUUGMFQXOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-2-9(10(12)13)7-4-3-5-8(11)6-7/h2-6H,1H3,(H,12,13).
What are the key properties of 2-(3-fluorophenyl)but-2-enoic acid?
2-(3-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 2-(3-fluorophenyl)but-2-enoic acid is sourced from PubChem (CID 67719232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).