2-fluoro-3-(4-fluorophenyl)but-2-enoic acid

C10H8F2O2 — CID 79729079

IUPAC2-fluoro-3-(4-fluorophenyl)but-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C10H8F2O2/c1-6(9(12)10(13)14)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,13,14)
InChIKeyBEJPFVZWGJLUNZ-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.61
Rot. Bonds2

About 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid

2-fluoro-3-(4-fluorophenyl)but-2-enoic acid (PubChem CID 79729079) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(4-fluorophenyl)but-2-enoic acid
PubChem CID79729079
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2-fluoro-3-(4-fluorophenyl)but-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C10H8F2O2/c1-6(9(12)10(13)14)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,13,14)
InChIKeyBEJPFVZWGJLUNZ-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.61
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

(Z)-3-(4-fluorophenyl)-2-methylbut-2-enoic acid
CID 91998911
(Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid
CID 131424472
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
2-(4-fluorophenyl)-4-oxopent-2-enoic acid
CID 142782295
2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
CID 79728820
(4-fluorophenyl)-phenylmethanone
CID 161464622
2-(4-fluorophenyl)-3-hydroxyprop-2-enoic acid
CID 70352167
(Z)-N-cyclopropyl-3-(4-fluorophenyl)-2-methylbut-2-enamide
CID 3033185
4-fluoro-N,N-bis(2-methylpropyl)benzamide
CID 17386163
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
chloromethane;4-fluorobenzamide
CID 158476805

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid?
The IUPAC name of 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid (CID 79729079) is 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid is CC(=C(F)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid?
The InChIKey is BEJPFVZWGJLUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c1-6(9(12)10(13)14)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,13,14).
What are the key properties of 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid?
2-fluoro-3-(4-fluorophenyl)but-2-enoic acid has a molecular weight of 198.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-fluorophenyl)but-2-enoic acid is sourced from PubChem (CID 79729079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).