2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene

C20H13F5O — CID 139855756

IUPAC2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene
SMILESCCOc1ccc(-c2cc(F)c3c(F)c(C=C(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C20H13F5O/c1-2-26-14-5-3-11(4-6-14)12-7-13-9-16(21)15(10-18(23)24)20(25)19(13)17(22)8-12/h3-10H,2H2,1H3
InChIKeyAGDLPBHPQDQLQJ-UHFFFAOYSA-N
MW364.31 g/mol
LogP6.56
Rot. Bonds4

About 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene

2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene (PubChem CID 139855756) has the molecular formula C20H13F5O and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene
PubChem CID139855756
Molecular FormulaC20H13F5O
Molecular Weight364.31 g/mol
Exact Mass364.09
IUPAC Name2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene
SMILESCCOc1ccc(-c2cc(F)c3c(F)c(C=C(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C20H13F5O/c1-2-26-14-5-3-11(4-6-14)12-7-13-9-16(21)15(10-18(23)24)20(25)19(13)17(22)8-12/h3-10H,2H2,1H3
InChIKeyAGDLPBHPQDQLQJ-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene?
The IUPAC name of 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene (CID 139855756) is 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene?
The canonical SMILES for 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene is CCOc1ccc(-c2cc(F)c3c(F)c(C=C(F)F)c(F)cc3c2)cc1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene?
The InChIKey is AGDLPBHPQDQLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5O/c1-2-26-14-5-3-11(4-6-14)12-7-13-9-16(21)15(10-18(23)24)20(25)19(13)17(22)8-12/h3-10H,2H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene?
2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene has a molecular weight of 364.31 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-6-(4-ethoxyphenyl)-1,3,8-trifluoronaphthalene is sourced from PubChem (CID 139855756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).