2-(difluoromethyl)-4-methylpentanal

C7H12F2O — CID 84763181

IUPAC2-(difluoromethyl)-4-methylpentanal
SMILESCC(C)CC(C=O)C(F)F
InChIInChI=1S/C7H12F2O/c1-5(2)3-6(4-10)7(8)9/h4-7H,3H2,1-2H3
InChIKeyGOWBMXZYACSYSI-UHFFFAOYSA-N
MW150.17 g/mol
LogP2.11
Rot. Bonds4

About 2-(difluoromethyl)-4-methylpentanal

2-(difluoromethyl)-4-methylpentanal (PubChem CID 84763181) has the molecular formula C7H12F2O and a molecular weight of 150.17 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-methylpentanal.

Molecular Properties

Compound Name2-(difluoromethyl)-4-methylpentanal
PubChem CID84763181
Molecular FormulaC7H12F2O
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name2-(difluoromethyl)-4-methylpentanal
SMILESCC(C)CC(C=O)C(F)F
InChIInChI=1S/C7H12F2O/c1-5(2)3-6(4-10)7(8)9/h4-7H,3H2,1-2H3
InChIKeyGOWBMXZYACSYSI-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(difluoromethyl)-4-methylpentanal?
The IUPAC name of 2-(difluoromethyl)-4-methylpentanal (CID 84763181) is 2-(difluoromethyl)-4-methylpentanal.
What is the SMILES notation for 2-(difluoromethyl)-4-methylpentanal?
The canonical SMILES for 2-(difluoromethyl)-4-methylpentanal is CC(C)CC(C=O)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-4-methylpentanal?
The InChIKey is GOWBMXZYACSYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O/c1-5(2)3-6(4-10)7(8)9/h4-7H,3H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-4-methylpentanal?
2-(difluoromethyl)-4-methylpentanal has a molecular weight of 150.17 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-methylpentanal is sourced from PubChem (CID 84763181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).