5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile

C23H14F3N — CID 139817622

IUPAC5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
SMILESC=CCCc1ccc(C#Cc2cccc3c(F)c(C#N)c(F)cc23)c(F)c1
InChIInChI=1S/C23H14F3N/c1-2-3-5-15-8-9-17(21(24)12-15)11-10-16-6-4-7-18-19(16)13-22(25)20(14-27)23(18)26/h2,4,6-9,12-13H,1,3,5H2
InChIKeySGXRPCVDYGCHJB-UHFFFAOYSA-N
MW361.37 g/mol
LogP5.65
Rot. Bonds3

About 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile (PubChem CID 139817622) has the molecular formula C23H14F3N and a molecular weight of 361.37 g/mol. Its IUPAC name is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
PubChem CID139817622
Molecular FormulaC23H14F3N
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
SMILESC=CCCc1ccc(C#Cc2cccc3c(F)c(C#N)c(F)cc23)c(F)c1
InChIInChI=1S/C23H14F3N/c1-2-3-5-15-8-9-17(21(24)12-15)11-10-16-6-4-7-18-19(16)13-22(25)20(14-27)23(18)26/h2,4,6-9,12-13H,1,3,5H2
InChIKeySGXRPCVDYGCHJB-UHFFFAOYSA-N
XLogP5.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.37
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817698
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
CID 139817624
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973
4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
CID 58931960
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139872494
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037327
6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
CID 139817636
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
CID 139901751

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile?
The IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile (CID 139817622) is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile is C=CCCc1ccc(C#Cc2cccc3c(F)c(C#N)c(F)cc23)c(F)c1.
What is the InChIKey of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile?
The InChIKey is SGXRPCVDYGCHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N/c1-2-3-5-15-8-9-17(21(24)12-15)11-10-16-6-4-7-18-19(16)13-22(25)20(14-27)23(18)26/h2,4,6-9,12-13H,1,3,5H2.
What are the key properties of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile?
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile has a molecular weight of 361.37 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 139817622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).