4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile

C19H11F4N — CID 58931960

IUPAC4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
SMILESC=CCCc1cc(F)c(C#Cc2cc(F)c(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C19H11F4N/c1-2-3-4-12-7-16(20)14(17(21)8-12)6-5-13-9-18(22)15(11-24)19(23)10-13/h2,7-10H,1,3-4H2
InChIKeyZHEJRCXXEJLZLZ-UHFFFAOYSA-N
MW329.30 g/mol
LogP4.63
Rot. Bonds3

About 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile

4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile (PubChem CID 58931960) has the molecular formula C19H11F4N and a molecular weight of 329.30 g/mol. Its IUPAC name is 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
PubChem CID58931960
Molecular FormulaC19H11F4N
Molecular Weight329.30 g/mol
Exact Mass329.08
IUPAC Name4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
SMILESC=CCCc1cc(F)c(C#Cc2cc(F)c(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C19H11F4N/c1-2-3-4-12-7-16(20)14(17(21)8-12)6-5-13-9-18(22)15(11-24)19(23)10-13/h2,7-10H,1,3-4H2
InChIKeyZHEJRCXXEJLZLZ-UHFFFAOYSA-N
XLogP4.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 71402750
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
CID 139901751
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901503
5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
CID 139857399
5-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036864
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359
5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036266
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817622

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile (CID 58931960) is 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile is C=CCCc1cc(F)c(C#Cc2cc(F)c(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile?
The InChIKey is ZHEJRCXXEJLZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N/c1-2-3-4-12-7-16(20)14(17(21)8-12)6-5-13-9-18(22)15(11-24)19(23)10-13/h2,7-10H,1,3-4H2.
What are the key properties of 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile?
4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile has a molecular weight of 329.30 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 58931960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).