2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene

C27H19F7O2 — CID 139873746

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
SMILESCCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C27H19F7O2/c1-2-35-19-8-10-20(22(28)14-19)17-7-9-21-18(13-17)6-5-16(25(21)31)4-3-15-11-23(29)26(24(30)12-15)36-27(32,33)34/h5-14H,2-4H2,1H3
InChIKeyQWNDGZGAUSRKKH-UHFFFAOYSA-N
MW508.43 g/mol
LogP8.15
Rot. Bonds7

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene (PubChem CID 139873746) has the molecular formula C27H19F7O2 and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
PubChem CID139873746
Molecular FormulaC27H19F7O2
Molecular Weight508.43 g/mol
Exact Mass508.13
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
SMILESCCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C27H19F7O2/c1-2-35-19-8-10-20(22(28)14-19)17-7-9-21-18(13-17)6-5-16(25(21)31)4-3-15-11-23(29)26(24(30)12-15)36-27(32,33)34/h5-14H,2-4H2,1H3
InChIKeyQWNDGZGAUSRKKH-UHFFFAOYSA-N
XLogP8.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873269
6-(4-ethyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873619
1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139875040
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139870749
1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873522
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-ethoxy-2-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871918
1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139874633
6-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139872172
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-ethyl-2-fluorophenyl)-1-fluoronaphthalene
CID 139874865
6-(4-ethoxy-2,6-difluorophenyl)-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875560
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139874921

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene (CID 139873746) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene is CCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene?
The InChIKey is QWNDGZGAUSRKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F7O2/c1-2-35-19-8-10-20(22(28)14-19)17-7-9-21-18(13-17)6-5-16(25(21)31)4-3-15-11-23(29)26(24(30)12-15)36-27(32,33)34/h5-14H,2-4H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene?
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene has a molecular weight of 508.43 g/mol, XLogP of 8.15, 7 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]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene is sourced from PubChem (CID 139873746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).