3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde

C11H8F2N2O — CID 63051739

IUPAC3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde
SMILESCc1nccn1-c1c(F)cc(C=O)cc1F
InChIInChI=1S/C11H8F2N2O/c1-7-14-2-3-15(7)11-9(12)4-8(6-16)5-10(11)13/h2-6H,1H3
InChIKeyWBWTUNNBBMIYOJ-UHFFFAOYSA-N
MW222.19 g/mol
LogP2.27
Rot. Bonds2

About 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde

3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde (PubChem CID 63051739) has the molecular formula C11H8F2N2O and a molecular weight of 222.19 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde
PubChem CID63051739
Molecular FormulaC11H8F2N2O
Molecular Weight222.19 g/mol
Exact Mass222.06
IUPAC Name3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde
SMILESCc1nccn1-c1c(F)cc(C=O)cc1F
InChIInChI=1S/C11H8F2N2O/c1-7-14-2-3-15(7)11-9(12)4-8(6-16)5-10(11)13/h2-6H,1H3
InChIKeyWBWTUNNBBMIYOJ-UHFFFAOYSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde?
The IUPAC name of 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde (CID 63051739) is 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde is Cc1nccn1-c1c(F)cc(C=O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde?
The InChIKey is WBWTUNNBBMIYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O/c1-7-14-2-3-15(7)11-9(12)4-8(6-16)5-10(11)13/h2-6H,1H3.
What are the key properties of 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde?
3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde has a molecular weight of 222.19 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methylimidazol-1-yl)benzaldehyde is sourced from PubChem (CID 63051739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).