4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile

C21H12F3N — CID 139851320

IUPAC4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
SMILESCCc1ccc2c(F)c(C#Cc3cc(F)c(C#N)c(F)c3)ccc2c1
InChIInChI=1S/C21H12F3N/c1-2-13-4-8-17-16(9-13)7-6-15(21(17)24)5-3-14-10-19(22)18(12-25)20(23)11-14/h4,6-11H,2H2,1H3
InChIKeyGGXXWIAVYRTWHN-UHFFFAOYSA-N
MW335.33 g/mol
LogP5.09
Rot. Bonds1

About 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile

4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile (PubChem CID 139851320) has the molecular formula C21H12F3N and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
PubChem CID139851320
Molecular FormulaC21H12F3N
Molecular Weight335.33 g/mol
Exact Mass335.09
IUPAC Name4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
SMILESCCc1ccc2c(F)c(C#Cc3cc(F)c(C#N)c(F)c3)ccc2c1
InChIInChI=1S/C21H12F3N/c1-2-13-4-8-17-16(9-13)7-6-15(21(17)24)5-3-14-10-19(22)18(12-25)20(23)11-14/h4,6-11H,2H2,1H3
InChIKeyGGXXWIAVYRTWHN-UHFFFAOYSA-N
XLogP5.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
CID 139850994
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
CID 139851509
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
CID 139850630
4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
CID 139851337
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
CID 139850984
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-propylnaphthalene
CID 139851265
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
CID 139883471
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile (CID 139851320) is 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile is CCc1ccc2c(F)c(C#Cc3cc(F)c(C#N)c(F)c3)ccc2c1.
What is the InChIKey of 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile?
The InChIKey is GGXXWIAVYRTWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N/c1-2-13-4-8-17-16(9-13)7-6-15(21(17)24)5-3-14-10-19(22)18(12-25)20(23)11-14/h4,6-11H,2H2,1H3.
What are the key properties of 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile?
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile has a molecular weight of 335.33 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139851320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).