1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene

C13H14F2O2 — CID 146003109

IUPAC1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene
SMILESCCOC(C)OCC#Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H14F2O2/c1-3-16-10(2)17-6-4-5-11-7-12(14)9-13(15)8-11/h7-10H,3,6H2,1-2H3
InChIKeyWKKUJRRRRXOCTQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.72
Rot. Bonds4

About 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene

1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene (PubChem CID 146003109) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene
PubChem CID146003109
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene
SMILESCCOC(C)OCC#Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H14F2O2/c1-3-16-10(2)17-6-4-5-11-7-12(14)9-13(15)8-11/h7-10H,3,6H2,1-2H3
InChIKeyWKKUJRRRRXOCTQ-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene?
The IUPAC name of 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene (CID 146003109) is 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene is CCOC(C)OCC#Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene?
The InChIKey is WKKUJRRRRXOCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-3-16-10(2)17-6-4-5-11-7-12(14)9-13(15)8-11/h7-10H,3,6H2,1-2H3.
What are the key properties of 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene?
1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene has a molecular weight of 240.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene is sourced from PubChem (CID 146003109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).