2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane

C17H9F5O2 — CID 135063925

IUPAC2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane
SMILESFc1c(F)c(F)c(C#Cc2ccc(C3OCCO3)cc2)c(F)c1F
InChIInChI=1S/C17H9F5O2/c18-12-11(13(19)15(21)16(22)14(12)20)6-3-9-1-4-10(5-2-9)17-23-7-8-24-17/h1-2,4-5,17H,7-8H2
InChIKeyCVYJVHSJWHWFOE-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.83
Rot. Bonds1

About 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane

2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane (PubChem CID 135063925) has the molecular formula C17H9F5O2 and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane
PubChem CID135063925
Molecular FormulaC17H9F5O2
Molecular Weight340.25 g/mol
Exact Mass340.05
IUPAC Name2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane
SMILESFc1c(F)c(F)c(C#Cc2ccc(C3OCCO3)cc2)c(F)c1F
InChIInChI=1S/C17H9F5O2/c18-12-11(13(19)15(21)16(22)14(12)20)6-3-9-1-4-10(5-2-9)17-23-7-8-24-17/h1-2,4-5,17H,7-8H2
InChIKeyCVYJVHSJWHWFOE-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methylbenzaldehyde propyleneglycol acetal
CID 94001
2,2-Bis(4-methylphenyl)-1,3-dioxolane
CID 53996432
2-[4-(1,3-Dioxolan-2-yl)phenyl]-1,3-dioxolane
CID 3128962
1,3-Dioxolane, 4-phenyl-2-(phenylmethyl)-
CID 97838
2-(4-Fluorophenyl)-1,3-dioxolane
CID 5074752
2-(3,4-Difluorophenyl)-1,3-dioxolane
CID 24721640
4-(Trifluoromethyl)benzaldehyde diethyl acetal
CID 499386
2-(2-Fluorophenyl)-1,3-dioxolane
CID 11286683
2-(3-Fluorophenyl)-1,3-dioxolane
CID 22012609
2-(2,3,4-Trifluorophenyl)-1,3-dioxolane
CID 86727231
2-(4-Methylphenyl)-1,3-dioxolane
CID 12363679
2-[1,1'-Biphenyl]-4-yl-2-vinyl-1,3-dioxolane
CID 383347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane (CID 135063925) is 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane is Fc1c(F)c(F)c(C#Cc2ccc(C3OCCO3)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane?
The InChIKey is CVYJVHSJWHWFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5O2/c18-12-11(13(19)15(21)16(22)14(12)20)6-3-9-1-4-10(5-2-9)17-23-7-8-24-17/h1-2,4-5,17H,7-8H2.
What are the key properties of 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane?
2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane has a molecular weight of 340.25 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane is sourced from PubChem (CID 135063925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).