2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde

C14H9F3N2O — CID 123558364

IUPAC2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde
SMILESC=C(F)C(=CF)c1ncc(C=O)n1-c1ccc(F)cc1
InChIInChI=1S/C14H9F3N2O/c1-9(16)13(6-15)14-18-7-12(8-20)19(14)11-4-2-10(17)3-5-11/h2-8H,1H2
InChIKeyHMJYTBVJAVNVOF-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.62
Rot. Bonds4

About 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde

2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde (PubChem CID 123558364) has the molecular formula C14H9F3N2O and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde
PubChem CID123558364
Molecular FormulaC14H9F3N2O
Molecular Weight278.23 g/mol
Exact Mass278.07
IUPAC Name2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde
SMILESC=C(F)C(=CF)c1ncc(C=O)n1-c1ccc(F)cc1
InChIInChI=1S/C14H9F3N2O/c1-9(16)13(6-15)14-18-7-12(8-20)19(14)11-4-2-10(17)3-5-11/h2-8H,1H2
InChIKeyHMJYTBVJAVNVOF-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2,2-pentafluoroethyl)-3-phenylimidazole-4-carbaldehyde
CID 102201292
6-fluoroimidazo[1,2-a]pyrimidine-3-carbaldehyde
CID 167346079
ethane-1,2-diol;4-fluorobenzaldehyde
CID 175223595
4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
1-(4-fluorophenyl)-5-[2-(4-methylphenyl)phenyl]pyrrole-2-carbaldehyde
CID 87816624
8-bromo-6-fluoroimidazo[1,2-a]pyridine-3-carbaldehyde
CID 166102499
3-(4-fluorophenyl)-2-phenylpyrimidin-4-one
CID 13280767
3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid
CID 71117907
3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82396622
8-bromoimidazo[1,2-a]pyridine-3-carbaldehyde
CID 58449869
2-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(4-hydroxyphenyl)quinazolin-4-one
CID 92955316

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde?
The IUPAC name of 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde (CID 123558364) is 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde?
The canonical SMILES for 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde is C=C(F)C(=CF)c1ncc(C=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde?
The InChIKey is HMJYTBVJAVNVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O/c1-9(16)13(6-15)14-18-7-12(8-20)19(14)11-4-2-10(17)3-5-11/h2-8H,1H2.
What are the key properties of 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde?
2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde has a molecular weight of 278.23 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-difluorobuta-1,3-dien-2-yl)-3-(4-fluorophenyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 123558364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).