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

C27H22F6 — CID 139960805

IUPAC2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCCc1cc(F)c(C2=CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1
InChIInChI=1S/C27H22F6/c1-2-3-4-5-15-10-21(28)25(22(29)11-15)17-7-9-19-16(12-17)6-8-20(26(19)32)18-13-23(30)27(33)24(31)14-18/h6-8,10-11,13-14H,2-5,9,12H2,1H3
InChIKeyBRNQOIDALNQFRU-UHFFFAOYSA-N
MW460.46 g/mol
LogP8.10
Rot. Bonds6

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

2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (PubChem CID 139960805) has the molecular formula C27H22F6 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
PubChem CID139960805
Molecular FormulaC27H22F6
Molecular Weight460.46 g/mol
Exact Mass460.16
IUPAC Name2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCCc1cc(F)c(C2=CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1
InChIInChI=1S/C27H22F6/c1-2-3-4-5-15-10-21(28)25(22(29)11-15)17-7-9-19-16(12-17)6-8-20(26(19)32)18-13-23(30)27(33)24(31)14-18/h6-8,10-11,13-14H,2-5,9,12H2,1H3
InChIKeyBRNQOIDALNQFRU-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 58.10
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

5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948920
5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960719
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile
CID 139948656
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
5-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139960788
2-(4-butyl-2-fluorophenyl)-6-(2,3-difluoro-4-methoxyphenyl)-5-fluoro-1,4-dihydronaphthalene
CID 139960733
2-(4-butyl-2,6-difluorophenyl)-5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139948831
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
5-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961058
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (CID 139960805) is 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The canonical SMILES for 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is CCCCCc1cc(F)c(C2=CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The InChIKey is BRNQOIDALNQFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6/c1-2-3-4-5-15-10-21(28)25(22(29)11-15)17-7-9-19-16(12-17)6-8-20(26(19)32)18-13-23(30)27(33)24(31)14-18/h6-8,10-11,13-14H,2-5,9,12H2,1H3.
What are the key properties of 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene has a molecular weight of 460.46 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139960805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).