6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene

C28H23F7O — CID 139961732

IUPAC6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
SMILESCCCCCc1ccc(C2=CCc3cc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)cc3C2)c(F)c1
InChIInChI=1S/C28H23F7O/c1-2-3-4-5-16-6-9-21(23(29)10-16)18-8-7-17-12-22(24(30)13-19(17)11-18)20-14-25(31)27(26(32)15-20)36-28(33,34)35/h6,8-10,12-15H,2-5,7,11H2,1H3
InChIKeyBERUCHFWZULQHJ-UHFFFAOYSA-N
MW508.48 g/mol
LogP8.72
Rot. Bonds7

About 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene

6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene (PubChem CID 139961732) has the molecular formula C28H23F7O and a molecular weight of 508.48 g/mol. Its IUPAC name is 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
PubChem CID139961732
Molecular FormulaC28H23F7O
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
SMILESCCCCCc1ccc(C2=CCc3cc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)cc3C2)c(F)c1
InChIInChI=1S/C28H23F7O/c1-2-3-4-5-16-6-9-21(23(29)10-16)18-8-7-17-12-22(24(30)13-19(17)11-18)20-14-25(31)27(26(32)15-20)36-28(33,34)35/h6,8-10,12-15H,2-5,7,11H2,1H3
InChIKeyBERUCHFWZULQHJ-UHFFFAOYSA-N
XLogP8.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-difluoro-4-propylphenyl)-6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-1,4-dihydronaphthalene
CID 139961670
7-butyl-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluoro-9H-fluorene
CID 139883707
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139883973
2-(4-butylphenyl)-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961496
2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139960984
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948920
2-(4-butylphenyl)-7-fluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139961504
5-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139960788
2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 59329628
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene?
The IUPAC name of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene (CID 139961732) is 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene?
The canonical SMILES for 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene is CCCCCc1ccc(C2=CCc3cc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)cc3C2)c(F)c1.
What is the InChIKey of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene?
The InChIKey is BERUCHFWZULQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F7O/c1-2-3-4-5-16-6-9-21(23(29)10-16)18-8-7-17-12-22(24(30)13-19(17)11-18)20-14-25(31)27(26(32)15-20)36-28(33,34)35/h6,8-10,12-15H,2-5,7,11H2,1H3.
What are the key properties of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene?
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene has a molecular weight of 508.48 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139961732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).