2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile

C20H18F3N — CID 67586556

IUPAC2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
SMILESCCC/C(F)=C\c1cccc(CCc2cc(F)c(C#N)c(F)c2)c1
InChIInChI=1S/C20H18F3N/c1-2-4-17(21)10-15-6-3-5-14(9-15)7-8-16-11-19(22)18(13-24)20(23)12-16/h3,5-6,9-12H,2,4,7-8H2,1H3/b17-10+
InChIKeyZRJBFKUVBNIPPB-LICLKQGHSA-N
MW329.37 g/mol
LogP5.73
Rot. Bonds6

About 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile

2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile (PubChem CID 67586556) has the molecular formula C20H18F3N and a molecular weight of 329.37 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
PubChem CID67586556
Molecular FormulaC20H18F3N
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
SMILESCCC/C(F)=C\c1cccc(CCc2cc(F)c(C#N)c(F)c2)c1
InChIInChI=1S/C20H18F3N/c1-2-4-17(21)10-15-6-3-5-14(9-15)7-8-16-11-19(22)18(13-24)20(23)12-16/h3,5-6,9-12H,2,4,7-8H2,1H3/b17-10+
InChIKeyZRJBFKUVBNIPPB-LICLKQGHSA-N
XLogP5.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile (CID 67586556) is 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile is CCC/C(F)=C\c1cccc(CCc2cc(F)c(C#N)c(F)c2)c1.
What is the InChIKey of 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile?
The InChIKey is ZRJBFKUVBNIPPB-LICLKQGHSA-N. The full InChI is InChI=1S/C20H18F3N/c1-2-4-17(21)10-15-6-3-5-14(9-15)7-8-16-11-19(22)18(13-24)20(23)12-16/h3,5-6,9-12H,2,4,7-8H2,1H3/b17-10+.
What are the key properties of 2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile?
2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile has a molecular weight of 329.37 g/mol, XLogP of 5.73, 6 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-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 67586556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).