1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene

C15H6F14O3 — CID 90152139

IUPAC1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene
SMILESC#Cc1cccc(OC(F)(F)C(F)OC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H6F14O3/c1-2-7-4-3-5-8(6-7)30-10(17,18)9(16)31-15(29,13(24,25)26)32-14(27,28)11(19,20)12(21,22)23/h1,3-6,9H
InChIKeyQEGRTUWKPXHIKZ-UHFFFAOYSA-N
MW500.18 g/mol
LogP5.94
Rot. Bonds8

About 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene

1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene (PubChem CID 90152139) has the molecular formula C15H6F14O3 and a molecular weight of 500.18 g/mol. Its IUPAC name is 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene
PubChem CID90152139
Molecular FormulaC15H6F14O3
Molecular Weight500.18 g/mol
Exact Mass500.01
IUPAC Name1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene
SMILESC#Cc1cccc(OC(F)(F)C(F)OC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H6F14O3/c1-2-7-4-3-5-8(6-7)30-10(17,18)9(16)31-15(29,13(24,25)26)32-14(27,28)11(19,20)12(21,22)23/h1,3-6,9H
InChIKeyQEGRTUWKPXHIKZ-UHFFFAOYSA-N
XLogP5.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene?
The IUPAC name of 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene (CID 90152139) is 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene?
The canonical SMILES for 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene is C#Cc1cccc(OC(F)(F)C(F)OC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene?
The InChIKey is QEGRTUWKPXHIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F14O3/c1-2-7-4-3-5-8(6-7)30-10(17,18)9(16)31-15(29,13(24,25)26)32-14(27,28)11(19,20)12(21,22)23/h1,3-6,9H.
What are the key properties of 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene?
1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene has a molecular weight of 500.18 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-[1,1,2-trifluoro-2-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]benzene is sourced from PubChem (CID 90152139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).