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

C21H13F5 — CID 139846766

IUPAC1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
SMILESCCCc1ccc(C#Cc2cc(F)c3c(F)c(F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C21H13F5/c1-2-3-12-4-6-14(16(22)9-12)7-5-13-8-15-11-18(24)20(25)21(26)19(15)17(23)10-13/h4,6,8-11H,2-3H2,1H3
InChIKeyPLGXNJPORISAKZ-UHFFFAOYSA-N
MW360.33 g/mol
LogP5.89
Rot. Bonds2

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

1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene (PubChem CID 139846766) has the molecular formula C21H13F5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
PubChem CID139846766
Molecular FormulaC21H13F5
Molecular Weight360.33 g/mol
Exact Mass360.09
IUPAC Name1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
SMILESCCCc1ccc(C#Cc2cc(F)c3c(F)c(F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C21H13F5/c1-2-3-12-4-6-14(16(22)9-12)7-5-13-8-15-11-18(24)20(25)21(26)19(15)17(23)10-13/h4,6,8-11H,2-3H2,1H3
InChIKeyPLGXNJPORISAKZ-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 55.89
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-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846620
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-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
CID 139757194
1,2,3-trifluoro-6-[2-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139859043
2-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
CID 139757212
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2,6-difluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847008
6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847325
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966

Frequently Asked Questions

What is the IUPAC name of 1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene?
The IUPAC name of 1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene (CID 139846766) is 1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene is CCCc1ccc(C#Cc2cc(F)c3c(F)c(F)c(F)cc3c2)c(F)c1.
What is the InChIKey of 1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene?
The InChIKey is PLGXNJPORISAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5/c1-2-3-12-4-6-14(16(22)9-12)7-5-13-8-15-11-18(24)20(25)21(26)19(15)17(23)10-13/h4,6,8-11H,2-3H2,1H3.
What are the key properties of 1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene?
1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene has a molecular weight of 360.33 g/mol, XLogP of 5.89, 2 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-propylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139846766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).