3-(2,5-difluorophenoxy)propanal

C9H8F2O2 — CID 63269959

IUPAC3-(2,5-difluorophenoxy)propanal
SMILESO=CCCOc1cc(F)ccc1F
InChIInChI=1S/C9H8F2O2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-4,6H,1,5H2
InChIKeyTYRLVUPAZQIAGP-UHFFFAOYSA-N
MW186.16 g/mol
LogP1.93
Rot. Bonds4

About 3-(2,5-difluorophenoxy)propanal

3-(2,5-difluorophenoxy)propanal (PubChem CID 63269959) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is 3-(2,5-difluorophenoxy)propanal.

Molecular Properties

Compound Name3-(2,5-difluorophenoxy)propanal
PubChem CID63269959
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name3-(2,5-difluorophenoxy)propanal
SMILESO=CCCOc1cc(F)ccc1F
InChIInChI=1S/C9H8F2O2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-4,6H,1,5H2
InChIKeyTYRLVUPAZQIAGP-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-difluorophenoxy)propanenitrile
CID 63269641
6-(2,5-difluorophenoxy)hexan-1-ol
CID 103867914
1,4-difluoro-2-hexoxybenzene
CID 23437312
5-(2,5-difluorophenoxy)-N-methylpentan-1-amine
CID 63273148
2-[2-(2,5-difluorophenoxy)ethoxy]ethanol
CID 63268776
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
N-(cyclopropylmethyl)-2-(2,5-difluorophenoxy)ethanamine
CID 63273332
ethyl 3-(2,5-difluorophenoxy)propanoate
CID 63268646
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286
N-benzyl-2-(2,5-difluorophenoxy)ethanamine
CID 63273196
2-amino-6-(2,5-difluorophenoxy)-2-methylhexanamide
CID 63269718
methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63269811

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenoxy)propanal?
The IUPAC name of 3-(2,5-difluorophenoxy)propanal (CID 63269959) is 3-(2,5-difluorophenoxy)propanal.
What is the SMILES notation for 3-(2,5-difluorophenoxy)propanal?
The canonical SMILES for 3-(2,5-difluorophenoxy)propanal is O=CCCOc1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenoxy)propanal?
The InChIKey is TYRLVUPAZQIAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-4,6H,1,5H2.
What are the key properties of 3-(2,5-difluorophenoxy)propanal?
3-(2,5-difluorophenoxy)propanal has a molecular weight of 186.16 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenoxy)propanal is sourced from PubChem (CID 63269959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).