3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde

C22H18F2N4O2 — CID 138958191

IUPAC3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
SMILESCc1cn(-c2ccc(C=O)cc2F)cn1.Cc1cncn1-c1ccc(C=O)cc1F
InChIInChI=1S/2C11H9FN2O/c1-8-5-14(7-13-8)11-3-2-9(6-15)4-10(11)12;1-8-5-13-7-14(8)11-3-2-9(6-15)4-10(11)12/h2*2-7H,1H3
InChIKeyZKSGPOHAYSSKOG-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.26
Rot. Bonds4

About 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde

3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde (PubChem CID 138958191) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
PubChem CID138958191
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
SMILESCc1cn(-c2ccc(C=O)cc2F)cn1.Cc1cncn1-c1ccc(C=O)cc1F
InChIInChI=1S/2C11H9FN2O/c1-8-5-14(7-13-8)11-3-2-9(6-15)4-10(11)12;1-8-5-13-7-14(8)11-3-2-9(6-15)4-10(11)12/h2*2-7H,1H3
InChIKeyZKSGPOHAYSSKOG-UHFFFAOYSA-N
XLogP4.26
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
CID 86724164
3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde
CID 160749152
3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde
CID 73014041
[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methanol
CID 91758264
(2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride
CID 142757570
1-(4-chloro-2-ethylphenyl)-4-methylimidazole
CID 146396670
[8-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75171854
2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one
CID 69008295
2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole
CID 160957352
3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde
CID 59591247
5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 90732807
4-(azetidin-1-yl)-3-fluorobenzaldehyde
CID 130547544

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde (CID 138958191) is 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde is Cc1cn(-c2ccc(C=O)cc2F)cn1.Cc1cncn1-c1ccc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde?
The InChIKey is ZKSGPOHAYSSKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9FN2O/c1-8-5-14(7-13-8)11-3-2-9(6-15)4-10(11)12;1-8-5-13-7-14(8)11-3-2-9(6-15)4-10(11)12/h2*2-7H,1H3.
What are the key properties of 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde?
3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde has a molecular weight of 408.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde is sourced from PubChem (CID 138958191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).