4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile

C20H17F4N — CID 54506940

IUPAC4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile
SMILESCCCC=Cc1cc(F)c(CCc2cc(F)c(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C20H17F4N/c1-2-3-4-5-13-8-17(21)15(18(22)9-13)7-6-14-10-19(23)16(12-25)20(24)11-14/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyYGJVEMURNUDBLN-UHFFFAOYSA-N
MW347.36 g/mol
LogP5.71
Rot. Bonds6

About 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile

4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile (PubChem CID 54506940) has the molecular formula C20H17F4N and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile
PubChem CID54506940
Molecular FormulaC20H17F4N
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile
SMILESCCCC=Cc1cc(F)c(CCc2cc(F)c(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C20H17F4N/c1-2-3-4-5-13-8-17(21)15(18(22)9-13)7-6-14-10-19(23)16(12-25)20(24)11-14/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyYGJVEMURNUDBLN-UHFFFAOYSA-N
XLogP5.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.36
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-[2,6-difluoro-4-(1-fluoropent-1-enyl)phenyl]ethyl]-2,6-difluorobenzonitrile
CID 54364242
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene
CID 54454502
2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile
CID 54027574
2,6-difluoro-4-(3-hydroxyprop-1-enyl)benzonitrile
CID 169453655
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]phenyl]butyl]-2-propylbenzene
CID 22991673
N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489069
2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901554
4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
CID 139871184
4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901503
2,6-difluoro-4-[2-[4-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
CID 22991398
2,6-difluoro-4-[2-[3-[(E)-2-fluoropent-1-enyl]phenyl]ethyl]benzonitrile
CID 67586556
2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile
CID 22991686

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile (CID 54506940) is 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile is CCCC=Cc1cc(F)c(CCc2cc(F)c(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile?
The InChIKey is YGJVEMURNUDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N/c1-2-3-4-5-13-8-17(21)15(18(22)9-13)7-6-14-10-19(23)16(12-25)20(24)11-14/h4-5,8-11H,2-3,6-7H2,1H3.
What are the key properties of 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile?
4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile has a molecular weight of 347.36 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 54506940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).