6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene

C20H10F6O — CID 139853793

IUPAC6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene
SMILESCCOc1c(F)c(F)c(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1F
InChIInChI=1S/C20H10F6O/c1-2-27-20-18(25)16(23)13(17(24)19(20)26)7-4-10-3-6-12-11(9-10)5-8-14(21)15(12)22/h3,5-6,8-9H,2H2,1H3
InChIKeyFYMXIFSEVLNGKL-UHFFFAOYSA-N
MW380.29 g/mol
LogP5.47
Rot. Bonds2

About 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene

6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene (PubChem CID 139853793) has the molecular formula C20H10F6O and a molecular weight of 380.29 g/mol. Its IUPAC name is 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene
PubChem CID139853793
Molecular FormulaC20H10F6O
Molecular Weight380.29 g/mol
Exact Mass380.06
IUPAC Name6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene
SMILESCCOc1c(F)c(F)c(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1F
InChIInChI=1S/C20H10F6O/c1-2-27-20-18(25)16(23)13(17(24)19(20)26)7-4-10-3-6-12-11(9-10)5-8-14(21)15(12)22/h3,5-6,8-9H,2H2,1H3
InChIKeyFYMXIFSEVLNGKL-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene (CID 139853793) is 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene is CCOc1c(F)c(F)c(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1F.
What is the InChIKey of 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The InChIKey is FYMXIFSEVLNGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6O/c1-2-27-20-18(25)16(23)13(17(24)19(20)26)7-4-10-3-6-12-11(9-10)5-8-14(21)15(12)22/h3,5-6,8-9H,2H2,1H3.
What are the key properties of 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene?
6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene has a molecular weight of 380.29 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139853793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).