2,2-difluoro-3-phenylbutanedial

C10H8F2O2 — CID 154371433

IUPAC2,2-difluoro-3-phenylbutanedial
SMILESO=CC(c1ccccc1)C(F)(F)C=O
InChIInChI=1S/C10H8F2O2/c11-10(12,7-14)9(6-13)8-4-2-1-3-5-8/h1-7,9H
InChIKeyLZCLMDPOBCPLEG-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.80
Rot. Bonds4

About 2,2-difluoro-3-phenylbutanedial

2,2-difluoro-3-phenylbutanedial (PubChem CID 154371433) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2,2-difluoro-3-phenylbutanedial.

Molecular Properties

Compound Name2,2-difluoro-3-phenylbutanedial
PubChem CID154371433
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2,2-difluoro-3-phenylbutanedial
SMILESO=CC(c1ccccc1)C(F)(F)C=O
InChIInChI=1S/C10H8F2O2/c11-10(12,7-14)9(6-13)8-4-2-1-3-5-8/h1-7,9H
InChIKeyLZCLMDPOBCPLEG-UHFFFAOYSA-N
XLogP1.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-phenylbutanedial with MolForge

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

Launch Full Analysis

Related Compounds

(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene
CID 102528016
acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride
CID 164965111
1,1,1-trichlorobut-3-en-2-ylbenzene
CID 71393559
3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal
CID 84777697
3,3,3-trifluoro-2-(2-methylphenyl)propanal
CID 84776669
3,3,3-trifluoro-2-(2-fluorophenyl)propanal
CID 84778914
(2R,3R)-2-fluoro-3-phenylbutanal
CID 134987463
CID 142097895
CID 142097895
(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
(2R)-2-chloro-2-phenylacetaldehyde
CID 92982743
2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial
CID 71345208
2-methyl-3-phenylbutanal
CID 3024886

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-phenylbutanedial?
The IUPAC name of 2,2-difluoro-3-phenylbutanedial (CID 154371433) is 2,2-difluoro-3-phenylbutanedial.
What is the SMILES notation for 2,2-difluoro-3-phenylbutanedial?
The canonical SMILES for 2,2-difluoro-3-phenylbutanedial is O=CC(c1ccccc1)C(F)(F)C=O.
What is the InChIKey of 2,2-difluoro-3-phenylbutanedial?
The InChIKey is LZCLMDPOBCPLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-10(12,7-14)9(6-13)8-4-2-1-3-5-8/h1-7,9H.
What are the key properties of 2,2-difluoro-3-phenylbutanedial?
2,2-difluoro-3-phenylbutanedial has a molecular weight of 198.17 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-phenylbutanedial is sourced from PubChem (CID 154371433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).