3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde

C18H13F3N2O2 — CID 160749152

IUPAC3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde
SMILESCc1cn(-c2ccc(C=O)cc2F)cn1.O=Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H9FN2O.C7H4F2O/c1-8-5-14(7-13-8)11-3-2-9(6-15)4-10(11)12;8-6-2-1-5(4-10)3-7(6)9/h2-7H,1H3;1-4H
InChIKeyRWOVRGRPYKMYJH-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.91
Rot. Bonds3

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

3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde (PubChem CID 160749152) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde
PubChem CID160749152
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde
SMILESCc1cn(-c2ccc(C=O)cc2F)cn1.O=Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H9FN2O.C7H4F2O/c1-8-5-14(7-13-8)11-3-2-9(6-15)4-10(11)12;8-6-2-1-5(4-10)3-7(6)9/h2-7H,1H3;1-4H
InChIKeyRWOVRGRPYKMYJH-UHFFFAOYSA-N
XLogP3.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
CID 138958191
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
3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
CID 86724164
(E)-N-[(3,4-difluorophenyl)methyl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenesulfonamide
CID 25184482
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
(5S,8R)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 91101991
(3R,6E)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 67463343
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

Frequently Asked Questions

What is the IUPAC name of 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde?
The IUPAC name of 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde (CID 160749152) is 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde.
What is the SMILES notation for 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde?
The canonical SMILES for 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde is Cc1cn(-c2ccc(C=O)cc2F)cn1.O=Cc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde?
The InChIKey is RWOVRGRPYKMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O.C7H4F2O/c1-8-5-14(7-13-8)11-3-2-9(6-15)4-10(11)12;8-6-2-1-5(4-10)3-7(6)9/h2-7H,1H3;1-4H.
What are the key properties of 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde?
3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde has a molecular weight of 346.31 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde is sourced from PubChem (CID 160749152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).