6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene

C27H20F6 — CID 139846752

IUPAC6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
SMILESCCCCCc1cc(F)c(-c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H20F6/c1-2-3-4-5-15-10-22(29)25(23(30)11-15)17-7-8-19(21(28)13-17)16-6-9-20-18(12-16)14-24(31)27(33)26(20)32/h6-14H,2-5H2,1H3
InChIKeyNIYBENUAAPYIRC-UHFFFAOYSA-N
MW458.45 g/mol
LogP8.74
Rot. Bonds6

About 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene

6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene (PubChem CID 139846752) has the molecular formula C27H20F6 and a molecular weight of 458.45 g/mol. Its IUPAC name is 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
PubChem CID139846752
Molecular FormulaC27H20F6
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC Name6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
SMILESCCCCCc1cc(F)c(-c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H20F6/c1-2-3-4-5-15-10-22(29)25(23(30)11-15)17-7-8-19(21(28)13-17)16-6-9-20-18(12-16)14-24(31)27(33)26(20)32/h6-14H,2-5H2,1H3
InChIKeyNIYBENUAAPYIRC-UHFFFAOYSA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 58.74
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-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847281
6-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847159
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139847069
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene
CID 139855817
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-2,3-difluoronaphthalene
CID 139846711
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
6-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]-1,2-difluoronaphthalene
CID 139847195
6-[4-[(4-butyl-2,6-difluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(4-ethyl-2,6-difluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 160686905
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
2-(2,2-difluoroethenyl)-1,3-difluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139856184

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene (CID 139846752) is 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene is CCCCCc1cc(F)c(-c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene?
The InChIKey is NIYBENUAAPYIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6/c1-2-3-4-5-15-10-22(29)25(23(30)11-15)17-7-8-19(21(28)13-17)16-6-9-20-18(12-16)14-24(31)27(33)26(20)32/h6-14H,2-5H2,1H3.
What are the key properties of 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene?
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene has a molecular weight of 458.45 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139846752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).