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

C28H23F7O — CID 139949001

IUPAC5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
SMILESCCCCCc1ccc(C2=CCc3c(cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)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/h6-9,11-12,14-15H,2-5,10,13H2,1H3
InChIKeyNQKZRSAMYSSMRZ-UHFFFAOYSA-N
MW508.48 g/mol
LogP8.72
Rot. Bonds7

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

5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene (PubChem CID 139949001) has the molecular formula C28H23F7O and a molecular weight of 508.48 g/mol. Its IUPAC name is 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
PubChem CID139949001
Molecular FormulaC28H23F7O
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
SMILESCCCCCc1ccc(C2=CCc3c(cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)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/h6-9,11-12,14-15H,2-5,10,13H2,1H3
InChIKeyNQKZRSAMYSSMRZ-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

5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948920
2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139960984
6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952140
2-(4-butyl-2,6-difluorophenyl)-5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139948831
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139961732
6-(3,4-difluorophenyl)-2-(4-ethyl-2-fluorophenyl)-5,7-difluoro-1,4-dihydronaphthalene
CID 139948697
5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
CID 139948737
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
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
2-(4-butyl-2-fluorophenyl)-6-(2,3-difluoro-4-methoxyphenyl)-5-fluoro-1,4-dihydronaphthalene
CID 139960733
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

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene?
The IUPAC name of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene (CID 139949001) is 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene.
What is the SMILES notation for 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene?
The canonical SMILES for 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene is CCCCCc1ccc(C2=CCc3c(cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)c(F)c1.
What is the InChIKey of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene?
The InChIKey is NQKZRSAMYSSMRZ-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/h6-9,11-12,14-15H,2-5,10,13H2,1H3.
What are the key properties of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene?
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-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 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene is sourced from PubChem (CID 139949001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).