2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde

C11H14F2O2 — CID 90795713

IUPAC2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde
SMILESCC(C)(O)C1=CC(F)C(CC=O)C(F)=C1
InChIInChI=1S/C11H14F2O2/c1-11(2,15)7-5-9(12)8(3-4-14)10(13)6-7/h4-6,8-9,15H,3H2,1-2H3
InChIKeyLLLANUZKAUSEJV-UHFFFAOYSA-N
MW216.23 g/mol
LogP2.09
Rot. Bonds3

About 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde (PubChem CID 90795713) has the molecular formula C11H14F2O2 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde
PubChem CID90795713
Molecular FormulaC11H14F2O2
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde
SMILESCC(C)(O)C1=CC(F)C(CC=O)C(F)=C1
InChIInChI=1S/C11H14F2O2/c1-11(2,15)7-5-9(12)8(3-4-14)10(13)6-7/h4-6,8-9,15H,3H2,1-2H3
InChIKeyLLLANUZKAUSEJV-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde?
The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde (CID 90795713) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde.
What is the SMILES notation for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde?
The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde is CC(C)(O)C1=CC(F)C(CC=O)C(F)=C1.
What is the InChIKey of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde?
The InChIKey is LLLANUZKAUSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O2/c1-11(2,15)7-5-9(12)8(3-4-14)10(13)6-7/h4-6,8-9,15H,3H2,1-2H3.
What are the key properties of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde?
2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde has a molecular weight of 216.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]acetaldehyde is sourced from PubChem (CID 90795713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).