6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene

C27H17F5 — CID 139847057

IUPAC6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCCc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H17F5/c1-2-3-17-13-24(30)26(25(31)14-17)20-8-7-18(23(29)15-20)6-4-16-5-10-21-19(12-16)9-11-22(28)27(21)32/h5,7-15H,2-3H2,1H3
InChIKeyLIWLEDUUFGJODQ-UHFFFAOYSA-N
MW436.42 g/mol
LogP7.55
Rot. Bonds3

About 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139847057) has the molecular formula C27H17F5 and a molecular weight of 436.42 g/mol. Its IUPAC name is 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
PubChem CID139847057
Molecular FormulaC27H17F5
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCCc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H17F5/c1-2-3-17-13-24(30)26(25(31)14-17)20-8-7-18(23(29)15-20)6-4-16-5-10-21-19(12-16)9-11-22(28)27(21)32/h5,7-15H,2-3H2,1H3
InChIKeyLIWLEDUUFGJODQ-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315
6-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]-1,2-difluoronaphthalene
CID 139847195
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2,6-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-1,2-difluoronaphthalene
CID 139847336
2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene
CID 139851165
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2,6-difluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847008
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene (CID 139847057) is 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene is CCCc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The InChIKey is LIWLEDUUFGJODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5/c1-2-3-17-13-24(30)26(25(31)14-17)20-8-7-18(23(29)15-20)6-4-16-5-10-21-19(12-16)9-11-22(28)27(21)32/h5,7-15H,2-3H2,1H3.
What are the key properties of 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 436.42 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139847057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).