3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde

C12H10F2N2O — CID 83856202

IUPAC3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde
SMILESCn1ccnc1C(F)(F)c1cccc(C=O)c1
InChIInChI=1S/C12H10F2N2O/c1-16-6-5-15-11(16)12(13,14)10-4-2-3-9(7-10)8-17/h2-8H,1H3
InChIKeyUXUXSLFAHJRBTN-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.37
Rot. Bonds3

About 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde

3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde (PubChem CID 83856202) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde
PubChem CID83856202
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde
SMILESCn1ccnc1C(F)(F)c1cccc(C=O)c1
InChIInChI=1S/C12H10F2N2O/c1-16-6-5-15-11(16)12(13,14)10-4-2-3-9(7-10)8-17/h2-8H,1H3
InChIKeyUXUXSLFAHJRBTN-UHFFFAOYSA-N
XLogP2.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.37
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-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde?
The IUPAC name of 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde (CID 83856202) is 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde?
The canonical SMILES for 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde is Cn1ccnc1C(F)(F)c1cccc(C=O)c1.
What is the InChIKey of 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde?
The InChIKey is UXUXSLFAHJRBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O/c1-16-6-5-15-11(16)12(13,14)10-4-2-3-9(7-10)8-17/h2-8H,1H3.
What are the key properties of 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde?
3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde has a molecular weight of 236.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(1-methylimidazol-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 83856202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).