5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene

C27H22F6 — CID 139948920

IUPAC5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCCc1ccc(C2=CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1
InChIInChI=1S/C27H22F6/c1-2-3-4-5-15-6-8-19(21(28)10-15)16-7-9-20-17(11-16)12-22(29)25(26(20)32)18-13-23(30)27(33)24(31)14-18/h6-8,10,12-14H,2-5,9,11H2,1H3
InChIKeyQZXCYFULBXOQOG-UHFFFAOYSA-N
MW460.46 g/mol
LogP8.10
Rot. Bonds6

About 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene

5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (PubChem CID 139948920) has the molecular formula C27H22F6 and a molecular weight of 460.46 g/mol. Its IUPAC name is 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
PubChem CID139948920
Molecular FormulaC27H22F6
Molecular Weight460.46 g/mol
Exact Mass460.16
IUPAC Name5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCCc1ccc(C2=CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1
InChIInChI=1S/C27H22F6/c1-2-3-4-5-15-6-8-19(21(28)10-15)16-7-9-20-17(11-16)12-22(29)25(26(20)32)18-13-23(30)27(33)24(31)14-18/h6-8,10,12-14H,2-5,9,11H2,1H3
InChIKeyQZXCYFULBXOQOG-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-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001
6-(3,4-difluorophenyl)-2-(4-ethyl-2-fluorophenyl)-5,7-difluoro-1,4-dihydronaphthalene
CID 139948697
2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960805
5-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139960788
6-(3,4-difluorophenyl)-5,7-difluoro-2-(4-propylphenyl)-1,4-dihydronaphthalene
CID 139948811
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
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
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139961732
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

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The IUPAC name of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (CID 139948920) is 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The canonical SMILES for 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is CCCCCc1ccc(C2=CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1.
What is the InChIKey of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The InChIKey is QZXCYFULBXOQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6/c1-2-3-4-5-15-6-8-19(21(28)10-15)16-7-9-20-17(11-16)12-22(29)25(26(20)32)18-13-23(30)27(33)24(31)14-18/h6-8,10,12-14H,2-5,9,11H2,1H3.
What are the key properties of 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-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 5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).