6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene

C28H23F7O — CID 139952140

IUPAC6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
SMILESCCCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3CC2)c(F)c1
InChIInChI=1S/C28H23F7O/c1-2-3-4-5-16-6-9-20(22(29)12-16)17-7-10-21-19(13-17)15-24(31)26(27(21)32)18-8-11-25(23(30)14-18)36-28(33,34)35/h6,8-9,11-15H,2-5,7,10H2,1H3
InChIKeyOSCZXXBECAHVOB-UHFFFAOYSA-N
MW508.48 g/mol
LogP9.03
Rot. Bonds7

About 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene

6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene (PubChem CID 139952140) has the molecular formula C28H23F7O and a molecular weight of 508.48 g/mol. Its IUPAC name is 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
PubChem CID139952140
Molecular FormulaC28H23F7O
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
SMILESCCCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3CC2)c(F)c1
InChIInChI=1S/C28H23F7O/c1-2-3-4-5-16-6-9-20(22(29)12-16)17-7-10-21-19(13-17)15-24(31)26(27(21)32)18-8-11-25(23(30)14-18)36-28(33,34)35/h6,8-9,11-15H,2-5,7,10H2,1H3
InChIKeyOSCZXXBECAHVOB-UHFFFAOYSA-N
XLogP9.03
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 ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
CID 139952098
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001
3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139961399
6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139952155
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329366
5-[difluoro-[4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 59329551
6-fluoro-3-(2-fluoro-4-propylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961115
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329909
3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883300
3-(4-butylphenyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951883
6-fluoro-3-(2-fluoro-4-pentylphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 139961212

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?
The IUPAC name of 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene (CID 139952140) is 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene.
What is the SMILES notation for 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?
The canonical SMILES for 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene is CCCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3CC2)c(F)c1.
What is the InChIKey of 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?
The InChIKey is OSCZXXBECAHVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F7O/c1-2-3-4-5-16-6-9-20(22(29)12-16)17-7-10-21-19(13-17)15-24(31)26(27(21)32)18-8-11-25(23(30)14-18)36-28(33,34)35/h6,8-9,11-15H,2-5,7,10H2,1H3.
What are the key properties of 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?
6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene has a molecular weight of 508.48 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139952140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).