6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene

C25H16F6O — CID 134554724

IUPAC6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene
SMILESCCc1ccc(-c2cc(F)c(OCc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H16F6O/c1-2-13-3-5-17(19(26)8-13)16-10-21(28)25(22(29)11-16)32-12-14-4-6-18-15(7-14)9-20(27)24(31)23(18)30/h3-11H,2,12H2,1H3
InChIKeyAMMCFCDZDNUOBK-UHFFFAOYSA-N
MW446.39 g/mol
LogP7.48
Rot. Bonds5

About 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene

6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene (PubChem CID 134554724) has the molecular formula C25H16F6O and a molecular weight of 446.39 g/mol. Its IUPAC name is 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene
PubChem CID134554724
Molecular FormulaC25H16F6O
Molecular Weight446.39 g/mol
Exact Mass446.11
IUPAC Name6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene
SMILESCCc1ccc(-c2cc(F)c(OCc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H16F6O/c1-2-13-3-5-17(19(26)8-13)16-10-21(28)25(22(29)11-16)32-12-14-4-6-18-15(7-14)9-20(27)24(31)23(18)30/h3-11H,2,12H2,1H3
InChIKeyAMMCFCDZDNUOBK-UHFFFAOYSA-N
XLogP7.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene
CID 130191414
6-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847159
1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 90410644
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 130201925
6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847281
5-(4-butyl-2-fluorophenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-butylphenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(2-fluoro-4-pentylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(2-fluoro-4-propylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(4-pentylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(4-propylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-ethyl-2-fluorophenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-ethylphenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 158353997
1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]methoxy]-5-methylbenzene
CID 130203768
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752
6-[4-(4-ethyl-2-fluorophenyl)phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817685
6-[4-(4-ethyl-2-fluorophenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846760
4-ethyl-1-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 129263989

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene (CID 134554724) is 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene is CCc1ccc(-c2cc(F)c(OCc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene?
The InChIKey is AMMCFCDZDNUOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6O/c1-2-13-3-5-17(19(26)8-13)16-10-21(28)25(22(29)11-16)32-12-14-4-6-18-15(7-14)9-20(27)24(31)23(18)30/h3-11H,2,12H2,1H3.
What are the key properties of 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene?
6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene has a molecular weight of 446.39 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-ethyl-2-fluorophenyl)-2,6-difluorophenoxy]methyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 134554724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).