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

C21H13F2N — CID 139851411

IUPAC4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
SMILESCCc1ccc2c(F)c(C#Cc3ccc(C#N)c(F)c3)ccc2c1
InChIInChI=1S/C21H13F2N/c1-2-14-5-10-19-17(11-14)9-8-16(21(19)23)6-3-15-4-7-18(13-24)20(22)12-15/h4-5,7-12H,2H2,1H3
InChIKeyCNPHNERWZAHGPU-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.95
Rot. Bonds1

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

4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile (PubChem CID 139851411) has the molecular formula C21H13F2N and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
PubChem CID139851411
Molecular FormulaC21H13F2N
Molecular Weight317.34 g/mol
Exact Mass317.10
IUPAC Name4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
SMILESCCc1ccc2c(F)c(C#Cc3ccc(C#N)c(F)c3)ccc2c1
InChIInChI=1S/C21H13F2N/c1-2-14-5-10-19-17(11-14)9-8-16(21(19)23)6-3-15-4-7-18(13-24)20(22)12-15/h4-5,7-12H,2H2,1H3
InChIKeyCNPHNERWZAHGPU-UHFFFAOYSA-N
XLogP4.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.95
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]-2,6-difluorobenzonitrile
CID 139851320
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
CID 139851509
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
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
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
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
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
CID 139850994

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile (CID 139851411) is 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile is CCc1ccc2c(F)c(C#Cc3ccc(C#N)c(F)c3)ccc2c1.
What is the InChIKey of 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile?
The InChIKey is CNPHNERWZAHGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N/c1-2-14-5-10-19-17(11-14)9-8-16(21(19)23)6-3-15-4-7-18(13-24)20(22)12-15/h4-5,7-12H,2H2,1H3.
What are the key properties of 4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile?
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile has a molecular weight of 317.34 g/mol, XLogP of 4.95, 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-fluorobenzonitrile is sourced from PubChem (CID 139851411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).