2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile

C20H15F2N — CID 54027574

IUPAC2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile
SMILESCCCC=Cc1ccc(C#Cc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C20H15F2N/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-19(21)18(14-23)20(22)13-17/h4-9,12-13H,2-3H2,1H3
InChIKeyLDHMWXMKYCZCRC-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.05
Rot. Bonds3

About 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile

2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile (PubChem CID 54027574) has the molecular formula C20H15F2N and a molecular weight of 307.34 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile
PubChem CID54027574
Molecular FormulaC20H15F2N
Molecular Weight307.34 g/mol
Exact Mass307.12
IUPAC Name2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile
SMILESCCCC=Cc1ccc(C#Cc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C20H15F2N/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-19(21)18(14-23)20(22)13-17/h4-9,12-13H,2-3H2,1H3
InChIKeyLDHMWXMKYCZCRC-UHFFFAOYSA-N
XLogP5.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.05
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

2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene
CID 22922864
4-[(E)-pent-1-enyl]benzonitrile
CID 15363946
1-pent-1-enyl-4-[2-(4-pent-1-ynylphenyl)ethynyl]benzene
CID 54400583
4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile
CID 54506940
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
CID 59698412
4-[(E)-pent-1-enyl]phenol
CID 15576502
1-bromo-2-fluoro-4-[(E)-pent-1-enyl]benzene
CID 151979932
2,6-difluoro-4-(3-hydroxyprop-1-enyl)benzonitrile
CID 169453655
N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489069
4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
CID 58931960
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 22112379

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile (CID 54027574) is 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile is CCCC=Cc1ccc(C#Cc2cc(F)c(C#N)c(F)c2)cc1.
What is the InChIKey of 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile?
The InChIKey is LDHMWXMKYCZCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-19(21)18(14-23)20(22)13-17/h4-9,12-13H,2-3H2,1H3.
What are the key properties of 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile?
2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile has a molecular weight of 307.34 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 54027574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).