2-(2,6-difluorophenyl)but-2-enoic acid

C10H8F2O2 — CID 90368783

IUPAC2-(2,6-difluorophenyl)but-2-enoic acid
SMILESCC=C(C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C10H8F2O2/c1-2-6(10(13)14)9-7(11)4-3-5-8(9)12/h2-5H,1H3,(H,13,14)
InChIKeyDTQXBPAGUJAYEQ-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.45
Rot. Bonds2

About 2-(2,6-difluorophenyl)but-2-enoic acid

2-(2,6-difluorophenyl)but-2-enoic acid (PubChem CID 90368783) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)but-2-enoic acid
PubChem CID90368783
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2-(2,6-difluorophenyl)but-2-enoic acid
SMILESCC=C(C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C10H8F2O2/c1-2-6(10(13)14)9-7(11)4-3-5-8(9)12/h2-5H,1H3,(H,13,14)
InChIKeyDTQXBPAGUJAYEQ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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

2-(3-fluorophenyl)but-2-enoic acid
CID 67719232
2-fluoro-6-methylbenzoic acid
CID 13478132
2,6-difluoro-N-methyl-N-phenylbenzamide
CID 4694325
2-(2-fluoro-3-methoxyphenyl)but-2-enoic acid
CID 174955352
(E)-4-(2,6-difluorophenyl)pent-3-enoic acid
CID 83950262
2-[(2,6-difluorobenzoyl)-methylamino]propanoic acid
CID 62627432
1-(2-ethyl-6-fluorophenyl)propan-1-one
CID 118835757
CID 161042703
CID 161042703
2-fluoro-6-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 79511953
[1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium
CID 87562327
1-(2-fluoro-6-iodophenyl)ethanone
CID 20777138
1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)but-2-enoic acid?
The IUPAC name of 2-(2,6-difluorophenyl)but-2-enoic acid (CID 90368783) is 2-(2,6-difluorophenyl)but-2-enoic acid.
What is the SMILES notation for 2-(2,6-difluorophenyl)but-2-enoic acid?
The canonical SMILES for 2-(2,6-difluorophenyl)but-2-enoic acid is CC=C(C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)but-2-enoic acid?
The InChIKey is DTQXBPAGUJAYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c1-2-6(10(13)14)9-7(11)4-3-5-8(9)12/h2-5H,1H3,(H,13,14).
What are the key properties of 2-(2,6-difluorophenyl)but-2-enoic acid?
2-(2,6-difluorophenyl)but-2-enoic acid has a molecular weight of 198.17 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)but-2-enoic acid is sourced from PubChem (CID 90368783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).