6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene

C23H23F5 — CID 139952245

IUPAC6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
SMILESCCCCCCCC1=Cc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2CC1
InChIInChI=1S/C23H23F5/c1-2-3-4-5-6-7-14-8-9-17-15(10-14)11-18(24)21(22(17)27)16-12-19(25)23(28)20(26)13-16/h10-13H,2-9H2,1H3
InChIKeyYZACWAUGRPHHBB-UHFFFAOYSA-N
MW394.43 g/mol
LogP7.74
Rot. Bonds7

About 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene

6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene (PubChem CID 139952245) has the molecular formula C23H23F5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
PubChem CID139952245
Molecular FormulaC23H23F5
Molecular Weight394.43 g/mol
Exact Mass394.17
IUPAC Name6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
SMILESCCCCCCCC1=Cc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2CC1
InChIInChI=1S/C23H23F5/c1-2-3-4-5-6-7-14-8-9-17-15(10-14)11-18(24)21(22(17)27)16-12-19(25)23(28)20(26)13-16/h10-13H,2-9H2,1H3
InChIKeyYZACWAUGRPHHBB-UHFFFAOYSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952031
3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
3-butyl-6-fluoro-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
CID 139961465
3-(4-butylphenyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951883
7-(2,3-difluorophenyl)-8-fluoro-3-hexyl-1,2-dihydronaphthalene
CID 139960597
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159
8-fluoro-3-hexyl-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139960330
6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952140
7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-3-heptyl-1,2-dihydronaphthalene
CID 139960473
2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853393

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene?
The IUPAC name of 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene (CID 139952245) is 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene.
What is the SMILES notation for 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene?
The canonical SMILES for 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene is CCCCCCCC1=Cc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2CC1.
What is the InChIKey of 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene?
The InChIKey is YZACWAUGRPHHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5/c1-2-3-4-5-6-7-14-8-9-17-15(10-14)11-18(24)21(22(17)27)16-12-19(25)23(28)20(26)13-16/h10-13H,2-9H2,1H3.
What are the key properties of 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene?
6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene has a molecular weight of 394.43 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene is sourced from PubChem (CID 139952245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).