2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene

C27H18F4 — CID 139846966

IUPAC2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
SMILESCCCc1ccc(C#Cc2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H18F4/c1-2-3-17-4-7-19(24(28)12-17)8-5-18-6-11-23(25(29)13-18)21-10-9-20-15-26(30)27(31)16-22(20)14-21/h4,6-7,9-16H,2-3H2,1H3
InChIKeyRYAPQJYOVBBGHB-UHFFFAOYSA-N
MW418.43 g/mol
LogP7.42
Rot. Bonds3

About 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene

2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene (PubChem CID 139846966) has the molecular formula C27H18F4 and a molecular weight of 418.43 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
PubChem CID139846966
Molecular FormulaC27H18F4
Molecular Weight418.43 g/mol
Exact Mass418.13
IUPAC Name2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
SMILESCCCc1ccc(C#Cc2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H18F4/c1-2-3-17-4-7-19(24(28)12-17)8-5-18-6-11-23(25(29)13-18)21-10-9-20-15-26(30)27(31)16-22(20)14-21/h4,6-7,9-16H,2-3H2,1H3
InChIKeyRYAPQJYOVBBGHB-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 57.42
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

2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
6-[2-[4-(4-ethyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139846670
2,3-difluoro-6-[2-[2-fluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858699
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846620
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
6-[2,6-difluoro-4-[2-(2-fluoro-4-hexylphenyl)ethynyl]phenyl]-2,3-difluoronaphthalene
CID 139846707
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene (CID 139846966) is 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene is CCCc1ccc(C#Cc2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene?
The InChIKey is RYAPQJYOVBBGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4/c1-2-3-17-4-7-19(24(28)12-17)8-5-18-6-11-23(25(29)13-18)21-10-9-20-15-26(30)27(31)16-22(20)14-21/h4,6-7,9-16H,2-3H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene?
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene has a molecular weight of 418.43 g/mol, XLogP of 7.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene is sourced from PubChem (CID 139846966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).