2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene

C19H9F5O — CID 139854630

IUPAC2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene
SMILESCOc1c(F)cc(C#Cc2ccc3cc(F)c(F)cc3c2)c(F)c1F
InChIInChI=1S/C19H9F5O/c1-25-19-16(22)8-12(17(23)18(19)24)5-3-10-2-4-11-7-14(20)15(21)9-13(11)6-10/h2,4,6-9H,1H3
InChIKeyXUKASBLIMOUJCE-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.94
Rot. Bonds1

About 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene

2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene (PubChem CID 139854630) has the molecular formula C19H9F5O and a molecular weight of 348.27 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene
PubChem CID139854630
Molecular FormulaC19H9F5O
Molecular Weight348.27 g/mol
Exact Mass348.06
IUPAC Name2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene
SMILESCOc1c(F)cc(C#Cc2ccc3cc(F)c(F)cc3c2)c(F)c1F
InChIInChI=1S/C19H9F5O/c1-25-19-16(22)8-12(17(23)18(19)24)5-3-10-2-4-11-7-14(20)15(21)9-13(11)6-10/h2,4,6-9H,1H3
InChIKeyXUKASBLIMOUJCE-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.94
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 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene (CID 139854630) is 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene is COc1c(F)cc(C#Cc2ccc3cc(F)c(F)cc3c2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene?
The InChIKey is XUKASBLIMOUJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F5O/c1-25-19-16(22)8-12(17(23)18(19)24)5-3-10-2-4-11-7-14(20)15(21)9-13(11)6-10/h2,4,6-9H,1H3.
What are the key properties of 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene?
2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene has a molecular weight of 348.27 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[2-(2,3,5-trifluoro-4-methoxyphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139854630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).