1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene

C27H16F6 — CID 139846620

IUPAC1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H16F6/c1-2-3-15-5-9-20(22(29)11-15)18-8-7-17(21(28)13-18)6-4-16-10-19-14-24(31)26(32)27(33)25(19)23(30)12-16/h5,7-14H,2-3H2,1H3
InChIKeyQABOSSDXYIHAEG-UHFFFAOYSA-N
MW454.41 g/mol
LogP7.69
Rot. Bonds3

About 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene

1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139846620) has the molecular formula C27H16F6 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139846620
Molecular FormulaC27H16F6
Molecular Weight454.41 g/mol
Exact Mass454.12
IUPAC Name1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H16F6/c1-2-3-15-5-9-20(22(29)11-15)18-8-7-17(21(28)13-18)6-4-16-10-19-14-24(31)26(32)27(33)25(19)23(30)12-16/h5,7-14H,2-3H2,1H3
InChIKeyQABOSSDXYIHAEG-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846766
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846928
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139847308
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966
6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847325
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene
CID 123963694
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-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2,6-difluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847008

Frequently Asked Questions

What is the IUPAC name of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene (CID 139846620) is 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene is CCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is QABOSSDXYIHAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6/c1-2-3-15-5-9-20(22(29)11-15)18-8-7-17(21(28)13-18)6-4-16-10-19-14-24(31)26(32)27(33)25(19)23(30)12-16/h5,7-14H,2-3H2,1H3.
What are the key properties of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene?
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 454.41 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139846620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).