2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene

C28H20F6O2 — CID 139870749

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
SMILESC=CCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C28H20F6O2/c1-2-13-35-22-10-7-18(8-11-22)20-9-12-23-21(16-20)6-5-19(26(23)31)4-3-17-14-24(29)27(25(30)15-17)36-28(32,33)34/h2,5-12,14-16H,1,3-4,13H2
InChIKeyQGFIUTZNIZYFJR-UHFFFAOYSA-N
MW502.45 g/mol
LogP8.17
Rot. Bonds8

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene (PubChem CID 139870749) has the molecular formula C28H20F6O2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
PubChem CID139870749
Molecular FormulaC28H20F6O2
Molecular Weight502.45 g/mol
Exact Mass502.14
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
SMILESC=CCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C28H20F6O2/c1-2-13-35-22-10-7-18(8-11-22)20-9-12-23-21(16-20)6-5-19(26(23)31)4-3-17-14-24(29)27(25(30)15-17)36-28(32,33)34/h2,5-12,14-16H,1,3-4,13H2
InChIKeyQGFIUTZNIZYFJR-UHFFFAOYSA-N
XLogP8.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139872172
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139871625
1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139874633
6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139875498
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873746
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874997
1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874285
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873720
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine
CID 139873277
6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873919

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene (CID 139870749) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene is C=CCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene?
The InChIKey is QGFIUTZNIZYFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6O2/c1-2-13-35-22-10-7-18(8-11-22)20-9-12-23-21(16-20)6-5-19(26(23)31)4-3-17-14-24(29)27(25(30)15-17)36-28(32,33)34/h2,5-12,14-16H,1,3-4,13H2.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene?
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene has a molecular weight of 502.45 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene is sourced from PubChem (CID 139870749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).