6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene

C22H14F6O — CID 139855515

IUPAC6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene
SMILESCC=CCOc1ccc(-c2cc(F)c3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H14F6O/c1-2-3-6-29-14-4-5-15(18(24)10-14)12-7-13-9-17(23)16(11-20(26)27)22(28)21(13)19(25)8-12/h2-5,7-11H,6H2,1H3
InChIKeyOFWIFRYEZVBFNC-UHFFFAOYSA-N
MW408.34 g/mol
LogP7.26
Rot. Bonds5

About 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene

6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene (PubChem CID 139855515) has the molecular formula C22H14F6O and a molecular weight of 408.34 g/mol. Its IUPAC name is 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene.

Molecular Properties

Compound Name6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene
PubChem CID139855515
Molecular FormulaC22H14F6O
Molecular Weight408.34 g/mol
Exact Mass408.09
IUPAC Name6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene
SMILESCC=CCOc1ccc(-c2cc(F)c3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H14F6O/c1-2-3-6-29-14-4-5-15(18(24)10-14)12-7-13-9-17(23)16(11-20(26)27)22(28)21(13)19(25)8-12/h2-5,7-11H,6H2,1H3
InChIKeyOFWIFRYEZVBFNC-UHFFFAOYSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene?
The IUPAC name of 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene (CID 139855515) is 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene.
What is the SMILES notation for 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene?
The canonical SMILES for 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene is CC=CCOc1ccc(-c2cc(F)c3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1.
What is the InChIKey of 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene?
The InChIKey is OFWIFRYEZVBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6O/c1-2-3-6-29-14-4-5-15(18(24)10-14)12-7-13-9-17(23)16(11-20(26)27)22(28)21(13)19(25)8-12/h2-5,7-11H,6H2,1H3.
What are the key properties of 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene?
6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene has a molecular weight of 408.34 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene is sourced from PubChem (CID 139855515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).