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

C27H21F5 — CID 139847069

IUPAC6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
SMILESCCCCCc1cc(F)c(-c2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H21F5/c1-2-3-4-5-16-10-25(31)27(26(32)11-16)19-8-9-21(22(28)14-19)18-7-6-17-13-23(29)24(30)15-20(17)12-18/h6-15H,2-5H2,1H3
InChIKeyQEDRHMPARLABNQ-UHFFFAOYSA-N
MW440.46 g/mol
LogP8.60
Rot. Bonds6

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

6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene (PubChem CID 139847069) has the molecular formula C27H21F5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
PubChem CID139847069
Molecular FormulaC27H21F5
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
SMILESCCCCCc1cc(F)c(-c2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H21F5/c1-2-3-4-5-16-10-25(31)27(26(32)11-16)19-8-9-21(22(28)14-19)18-7-6-17-13-23(29)24(30)15-20(17)12-18/h6-15H,2-5H2,1H3
InChIKeyQEDRHMPARLABNQ-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-2,3-difluoronaphthalene
CID 139846711
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
6-[4-(4-ethyl-2-fluorophenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846760
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
6-(4-ethyl-2-fluorophenyl)-2,3-difluoronaphthalene
CID 139846935
6-[2,6-difluoro-4-[2-(2-fluoro-4-hexylphenyl)ethynyl]phenyl]-2,3-difluoronaphthalene
CID 139846707
6-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]-1,2-difluoronaphthalene
CID 139847195

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene (CID 139847069) is 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene is CCCCCc1cc(F)c(-c2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene?
The InChIKey is QEDRHMPARLABNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5/c1-2-3-4-5-16-10-25(31)27(26(32)11-16)19-8-9-21(22(28)14-19)18-7-6-17-13-23(29)24(30)15-20(17)12-18/h6-15H,2-5H2,1H3.
What are the key properties of 6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene?
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene has a molecular weight of 440.46 g/mol, XLogP of 8.60, 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]-2,3-difluoronaphthalene is sourced from PubChem (CID 139847069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).