1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene

C25H14F4 — CID 139846553

IUPAC1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
SMILESCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C25H14F4/c1-15-2-6-17(7-3-15)19-10-9-18(22(26)13-19)8-4-16-5-11-21-20(12-16)14-23(27)25(29)24(21)28/h2-3,5-7,9-14H,1H3
InChIKeyISABGUYSUBXQDX-UHFFFAOYSA-N
MW390.38 g/mol
LogP6.77
Rot. Bonds1

About 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene

1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139846553) has the molecular formula C25H14F4 and a molecular weight of 390.38 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139846553
Molecular FormulaC25H14F4
Molecular Weight390.38 g/mol
Exact Mass390.10
IUPAC Name1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
SMILESCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C25H14F4/c1-15-2-6-17(7-3-15)19-10-9-18(22(26)13-19)8-4-16-5-11-21-20(12-16)14-23(27)25(29)24(21)28/h2-3,5-7,9-14H,1H3
InChIKeyISABGUYSUBXQDX-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 56.77
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-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858832
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene
CID 139846720
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
CID 139857991
1,2,3-trifluoro-6-[2-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139859043

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene (CID 139846553) is 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene is Cc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is ISABGUYSUBXQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F4/c1-15-2-6-17(7-3-15)19-10-9-18(22(26)13-19)8-4-16-5-11-21-20(12-16)14-23(27)25(29)24(21)28/h2-3,5-7,9-14H,1H3.
What are the key properties of 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene?
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 390.38 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139846553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).