1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene

C21H14F6O2 — CID 139855511

IUPAC1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESC=CCOc1ccc(-c2cc(F)c3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C21H14F6O2/c1-2-7-28-15-5-3-12(4-6-15)13-8-14-10-17(23)20(29-11-21(25,26)27)19(24)18(14)16(22)9-13/h2-6,8-10H,1,7,11H2
InChIKeyGPAXFHFVQGKXSK-UHFFFAOYSA-N
MW412.33 g/mol
LogP6.43
Rot. Bonds6

About 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene

1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139855511) has the molecular formula C21H14F6O2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139855511
Molecular FormulaC21H14F6O2
Molecular Weight412.33 g/mol
Exact Mass412.09
IUPAC Name1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESC=CCOc1ccc(-c2cc(F)c3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C21H14F6O2/c1-2-7-28-15-5-3-12(4-6-15)13-8-14-10-17(23)20(29-11-21(25,26)27)19(24)18(14)16(22)9-13/h2-6,8-10H,1,7,11H2
InChIKeyGPAXFHFVQGKXSK-UHFFFAOYSA-N
XLogP6.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139855511) is 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene is C=CCOc1ccc(-c2cc(F)c3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1.
What is the InChIKey of 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is GPAXFHFVQGKXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O2/c1-2-7-28-15-5-3-12(4-6-15)13-8-14-10-17(23)20(29-11-21(25,26)27)19(24)18(14)16(22)9-13/h2-6,8-10H,1,7,11H2.
What are the key properties of 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 412.33 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139855511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).