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

C20H18F3N — CID 22991398

IUPAC2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
SMILESCCC/C(F)=C\c1ccc(CCc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C20H18F3N/c1-2-3-17(21)10-15-7-4-14(5-8-15)6-9-16-11-19(22)18(13-24)20(23)12-16/h4-5,7-8,10-12H,2-3,6,9H2,1H3/b17-10+
InChIKeySBYCDCUDRYJVLY-LICLKQGHSA-N
MW329.37 g/mol
LogP5.73
Rot. Bonds6

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

2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile (PubChem CID 22991398) has the molecular formula C20H18F3N and a molecular weight of 329.37 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
PubChem CID22991398
Molecular FormulaC20H18F3N
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
SMILESCCC/C(F)=C\c1ccc(CCc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C20H18F3N/c1-2-3-17(21)10-15-7-4-14(5-8-15)6-9-16-11-19(22)18(13-24)20(23)12-16/h4-5,7-8,10-12H,2-3,6,9H2,1H3/b17-10+
InChIKeySBYCDCUDRYJVLY-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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Related Compounds

2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
CID 67586556
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
CID 139901751
1-(4-fluorocyclohexyl)-4-[2-[4-(2-fluoropent-1-enyl)phenyl]ethyl]benzene
CID 70184930
4-[2-[2,6-difluoro-4-(1-fluoropent-1-enyl)phenyl]ethyl]-2,6-difluorobenzonitrile
CID 54364242
4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile
CID 54506940
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874017
5-[2-[4-(1,2-difluoropent-1-enyl)phenyl]ethyl]-2-ethyl-1,3-difluorobenzene
CID 54166498
1-[(E)-2-fluorohex-1-enyl]-4-(4-propylphenoxy)benzene
CID 22991614
4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
CID 139871184
2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
4-[4-(2,2-difluoroethenyl)-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 21138570
2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile
CID 54027574

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile (CID 22991398) is 2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile is CCC/C(F)=C\c1ccc(CCc2cc(F)c(C#N)c(F)c2)cc1.
What is the InChIKey of 2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile?
The InChIKey is SBYCDCUDRYJVLY-LICLKQGHSA-N. The full InChI is InChI=1S/C20H18F3N/c1-2-3-17(21)10-15-7-4-14(5-8-15)6-9-16-11-19(22)18(13-24)20(23)12-16/h4-5,7-8,10-12H,2-3,6,9H2,1H3/b17-10+.
What are the key properties of 2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile?
2,6-difluoro-4-[2-[4-[(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-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 22991398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).