5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene

C22H22F4 — CID 139960719

IUPAC5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCCCC1=CCc2c(ccc(-c3cc(F)c(F)c(F)c3)c2F)C1
InChIInChI=1S/C22H22F4/c1-2-3-4-5-6-14-7-9-17-15(11-14)8-10-18(21(17)25)16-12-19(23)22(26)20(24)13-16/h7-8,10,12-13H,2-6,9,11H2,1H3
InChIKeyYSYGGNMRQMPZTM-UHFFFAOYSA-N
MW362.41 g/mol
LogP6.91
Rot. Bonds6

About 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene

5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (PubChem CID 139960719) has the molecular formula C22H22F4 and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
PubChem CID139960719
Molecular FormulaC22H22F4
Molecular Weight362.41 g/mol
Exact Mass362.17
IUPAC Name5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCCCC1=CCc2c(ccc(-c3cc(F)c(F)c(F)c3)c2F)C1
InChIInChI=1S/C22H22F4/c1-2-3-4-5-6-14-7-9-17-15(11-14)8-10-18(21(17)25)16-12-19(23)22(26)20(24)13-16/h7-8,10,12-13H,2-6,9,11H2,1H3
InChIKeyYSYGGNMRQMPZTM-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 56.91
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961058
2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960805
2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961543
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948913
6-(4-ethyl-2,3-difluorophenyl)-7-fluoro-2-hexyl-1,4-dihydronaphthalene
CID 139961545
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948920
2-(3,4-difluorophenyl)-1-fluoro-7-heptyl-9H-fluorene
CID 139883894
5-chloro-2-heptyl-1,4-dihydronaphthalene
CID 139960771
2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139960803

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The IUPAC name of 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (CID 139960719) is 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The canonical SMILES for 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is CCCCCCC1=CCc2c(ccc(-c3cc(F)c(F)c(F)c3)c2F)C1.
What is the InChIKey of 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The InChIKey is YSYGGNMRQMPZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4/c1-2-3-4-5-6-14-7-9-17-15(11-14)8-10-18(21(17)25)16-12-19(23)22(26)20(24)13-16/h7-8,10,12-13H,2-6,9,11H2,1H3.
What are the key properties of 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene has a molecular weight of 362.41 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139960719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).