6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

C30H23F5 — CID 139857235

IUPAC6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCCCc1cc(F)c(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C30H23F5/c1-2-3-4-22-16-26(31)25(27(32)17-22)14-11-20-7-5-19(6-8-20)9-10-21-12-13-24-23(15-21)18-28(33)30(35)29(24)34/h5-8,12-13,15-18H,2-4,11,14H2,1H3
InChIKeyBIWMRQHETDOQRB-UHFFFAOYSA-N
MW478.50 g/mol
LogP8.06
Rot. Bonds6

About 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139857235) has the molecular formula C30H23F5 and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139857235
Molecular FormulaC30H23F5
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCCCc1cc(F)c(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C30H23F5/c1-2-3-4-22-16-26(31)25(27(32)17-22)14-11-20-7-5-19(6-8-20)9-10-21-12-13-24-23(15-21)18-28(33)30(35)29(24)34/h5-8,12-13,15-18H,2-4,11,14H2,1H3
InChIKeyBIWMRQHETDOQRB-UHFFFAOYSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 58.06
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

6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858792
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859161
5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858367
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139850694
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857816
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2,6-difluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847008
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 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139857235) is 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCCCc1cc(F)c(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is BIWMRQHETDOQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5/c1-2-3-4-22-16-26(31)25(27(32)17-22)14-11-20-7-5-19(6-8-20)9-10-21-12-13-24-23(15-21)18-28(33)30(35)29(24)34/h5-8,12-13,15-18H,2-4,11,14H2,1H3.
What are the key properties of 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 478.50 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139857235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).