2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde

C8H10F2N2O — CID 87800667

IUPAC2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde
SMILESCCn1c(CC=O)cnc1C(F)F
InChIInChI=1S/C8H10F2N2O/c1-2-12-6(3-4-13)5-11-8(12)7(9)10/h4-5,7H,2-3H2,1H3
InChIKeyAEWIRBQAKNGMIW-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.58
Rot. Bonds4

About 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde

2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde (PubChem CID 87800667) has the molecular formula C8H10F2N2O and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde
PubChem CID87800667
Molecular FormulaC8H10F2N2O
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde
SMILESCCn1c(CC=O)cnc1C(F)F
InChIInChI=1S/C8H10F2N2O/c1-2-12-6(3-4-13)5-11-8(12)7(9)10/h4-5,7H,2-3H2,1H3
InChIKeyAEWIRBQAKNGMIW-UHFFFAOYSA-N
XLogP1.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.58
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 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde?
The IUPAC name of 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde (CID 87800667) is 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde is CCn1c(CC=O)cnc1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde?
The InChIKey is AEWIRBQAKNGMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O/c1-2-12-6(3-4-13)5-11-8(12)7(9)10/h4-5,7H,2-3H2,1H3.
What are the key properties of 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde?
2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde has a molecular weight of 188.18 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]acetaldehyde is sourced from PubChem (CID 87800667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).