6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene

C28H16F4 — CID 139850630

IUPAC6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
SMILESCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C28H16F4/c1-2-18-3-5-19(6-4-18)7-8-20-10-14-24-23(15-20)13-12-22(27(24)31)11-9-21-16-25(29)28(32)26(30)17-21/h3-6,10,12-17H,2H2,1H3
InChIKeyPQTPIMYUGDVSDA-UHFFFAOYSA-N
MW428.43 g/mol
LogP6.76
Rot. Bonds1

About 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene

6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene (PubChem CID 139850630) has the molecular formula C28H16F4 and a molecular weight of 428.43 g/mol. Its IUPAC name is 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
PubChem CID139850630
Molecular FormulaC28H16F4
Molecular Weight428.43 g/mol
Exact Mass428.12
IUPAC Name6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
SMILESCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C28H16F4/c1-2-18-3-5-19(6-4-18)7-8-20-10-14-24-23(15-20)13-12-22(27(24)31)11-9-21-16-25(29)28(32)26(30)17-21/h3-6,10,12-17H,2H2,1H3
InChIKeyPQTPIMYUGDVSDA-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 56.76
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

2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
CID 139883471
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
CID 139851509
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
CID 139851320
4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
CID 139851337
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850499
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene?
The IUPAC name of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene (CID 139850630) is 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene.
What is the SMILES notation for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene?
The canonical SMILES for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene is CCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene?
The InChIKey is PQTPIMYUGDVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F4/c1-2-18-3-5-19(6-4-18)7-8-20-10-14-24-23(15-20)13-12-22(27(24)31)11-9-21-16-25(29)28(32)26(30)17-21/h3-6,10,12-17H,2H2,1H3.
What are the key properties of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene?
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene has a molecular weight of 428.43 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).