4-but-2-ynoxy-3,5-difluorobenzaldehyde

C11H8F2O2 — CID 79891326

IUPAC4-but-2-ynoxy-3,5-difluorobenzaldehyde
SMILESCC#CCOc1c(F)cc(C=O)cc1F
InChIInChI=1S/C11H8F2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,4H2,1H3
InChIKeyHXCGAZGQTUMDGG-UHFFFAOYSA-N
MW210.18 g/mol
LogP2.18
Rot. Bonds3

About 4-but-2-ynoxy-3,5-difluorobenzaldehyde

4-but-2-ynoxy-3,5-difluorobenzaldehyde (PubChem CID 79891326) has the molecular formula C11H8F2O2 and a molecular weight of 210.18 g/mol. Its IUPAC name is 4-but-2-ynoxy-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-but-2-ynoxy-3,5-difluorobenzaldehyde
PubChem CID79891326
Molecular FormulaC11H8F2O2
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name4-but-2-ynoxy-3,5-difluorobenzaldehyde
SMILESCC#CCOc1c(F)cc(C=O)cc1F
InChIInChI=1S/C11H8F2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,4H2,1H3
InChIKeyHXCGAZGQTUMDGG-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde
CID 79892136
methyl 2-(2,6-difluoro-4-formylphenoxy)acetate
CID 79891826
1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
CID 79887773
4-(3-chloroprop-2-enoxy)-3,5-difluorobenzaldehyde
CID 79891324
3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde
CID 79831604
4-(2-chloroprop-2-enoxy)-3,5-difluorobenzaldehyde
CID 79892297
3,5-difluoro-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103178174
3-fluoro-4-methoxy-5-methylbenzaldehyde
CID 83827035
4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide
CID 79891319
(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
2-but-2-ynoxy-5-chlorobenzaldehyde
CID 62310355

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-3,5-difluorobenzaldehyde?
The IUPAC name of 4-but-2-ynoxy-3,5-difluorobenzaldehyde (CID 79891326) is 4-but-2-ynoxy-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-but-2-ynoxy-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-but-2-ynoxy-3,5-difluorobenzaldehyde is CC#CCOc1c(F)cc(C=O)cc1F.
What is the InChIKey of 4-but-2-ynoxy-3,5-difluorobenzaldehyde?
The InChIKey is HXCGAZGQTUMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,4H2,1H3.
What are the key properties of 4-but-2-ynoxy-3,5-difluorobenzaldehyde?
4-but-2-ynoxy-3,5-difluorobenzaldehyde has a molecular weight of 210.18 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-3,5-difluorobenzaldehyde is sourced from PubChem (CID 79891326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).