2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene

C22H19F3O2 — CID 139856089

IUPAC2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
SMILESCC=CCOc1ccc(-c2ccc3cc(OCC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C22H19F3O2/c1-2-3-12-26-20-9-6-16(7-10-20)17-4-5-19-14-21(11-8-18(19)13-17)27-15-22(23,24)25/h2-11,13-14H,12,15H2,1H3
InChIKeyMWHBUCVPDKITKB-UHFFFAOYSA-N
MW372.39 g/mol
LogP6.40
Rot. Bonds6

About 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene

2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139856089) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139856089
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
SMILESCC=CCOc1ccc(-c2ccc3cc(OCC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C22H19F3O2/c1-2-3-12-26-20-9-6-16(7-10-20)17-4-5-19-14-21(11-8-18(19)13-17)27-15-22(23,24)25/h2-11,13-14H,12,15H2,1H3
InChIKeyMWHBUCVPDKITKB-UHFFFAOYSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 56.40
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 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene (CID 139856089) is 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene is CC=CCOc1ccc(-c2ccc3cc(OCC(F)(F)F)ccc3c2)cc1.
What is the InChIKey of 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is MWHBUCVPDKITKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-2-3-12-26-20-9-6-16(7-10-20)17-4-5-19-14-21(11-8-18(19)13-17)27-15-22(23,24)25/h2-11,13-14H,12,15H2,1H3.
What are the key properties of 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene?
2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 372.39 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139856089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).