2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile

C26H23F2N — CID 139901751

IUPAC2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
SMILESC=CCc1ccc(CCc2ccc(CCc3cc(F)c(C#N)c(F)c3)cc2)cc1
InChIInChI=1S/C26H23F2N/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-12-22(13-11-21)14-15-23-16-25(27)24(18-29)26(28)17-23/h2,4-7,10-13,16-17H,1,3,8-9,14-15H2
InChIKeyQDFXHNORTVYVFR-UHFFFAOYSA-N
MW387.47 g/mol
LogP6.14
Rot. Bonds8

About 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile

2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile (PubChem CID 139901751) has the molecular formula C26H23F2N and a molecular weight of 387.47 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
PubChem CID139901751
Molecular FormulaC26H23F2N
Molecular Weight387.47 g/mol
Exact Mass387.18
IUPAC Name2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
SMILESC=CCc1ccc(CCc2ccc(CCc3cc(F)c(C#N)c(F)c3)cc2)cc1
InChIInChI=1S/C26H23F2N/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-12-22(13-11-21)14-15-23-16-25(27)24(18-29)26(28)17-23/h2,4-7,10-13,16-17H,1,3,8-9,14-15H2
InChIKeyQDFXHNORTVYVFR-UHFFFAOYSA-N
XLogP6.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile (CID 139901751) is 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile is C=CCc1ccc(CCc2ccc(CCc3cc(F)c(C#N)c(F)c3)cc2)cc1.
What is the InChIKey of 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile?
The InChIKey is QDFXHNORTVYVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-12-22(13-11-21)14-15-23-16-25(27)24(18-29)26(28)17-23/h2,4-7,10-13,16-17H,1,3,8-9,14-15H2.
What are the key properties of 2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile?
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile has a molecular weight of 387.47 g/mol, XLogP of 6.14, 8 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-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 139901751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).