5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile

C18H14FN3 — CID 149177086

IUPAC5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile
SMILESC/C=C1/NN=C(Cc2ccc(F)c(C#N)c2)c2ccccc21
InChIInChI=1S/C18H14FN3/c1-2-17-14-5-3-4-6-15(14)18(22-21-17)10-12-7-8-16(19)13(9-12)11-20/h2-9,21H,10H2,1H3/b17-2+
InChIKeyXAFBSRKXNKMVIJ-LAZPYJJCSA-N
MW291.33 g/mol
LogP3.61
Rot. Bonds2

About 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile

5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 149177086) has the molecular formula C18H14FN3 and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID149177086
Molecular FormulaC18H14FN3
Molecular Weight291.33 g/mol
Exact Mass291.12
IUPAC Name5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile
SMILESC/C=C1/NN=C(Cc2ccc(F)c(C#N)c2)c2ccccc21
InChIInChI=1S/C18H14FN3/c1-2-17-14-5-3-4-6-15(14)18(22-21-17)10-12-7-8-16(19)13(9-12)11-20/h2-9,21H,10H2,1H3/b17-2+
InChIKeyXAFBSRKXNKMVIJ-LAZPYJJCSA-N
XLogP3.61
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-Bis(4-fluorophenyl)-1,4-dihydropyridazine-5-carbonitrile
CID 132580853
3-fluoro-5-(6-methylidene-1H-pyridazin-3-yl)benzonitrile
CID 59484852
4-[(2-fluorophenyl)methyl]-1-methylidene-2H-phthalazine
CID 88987139
4-fluoro-2-[(E)-[1-[3-[(1E)-3-(methylamino)buta-1,3-dienyl]phenyl]ethenylhydrazinylidene]methyl]benzonitrile
CID 144136344
1-[2-(1-Aminoethenyl)-6-methylphenyl]-3-(4-fluorophenyl)-3-iminoprop-1-en-1-amine
CID 173755610
1-[2-[2-[3-(1-Aminoethenyl)-4-fluorophenyl]ethanimidoyl]phenyl]ethenamine
CID 176582154
4-Phenyl-3,4-dihydrophthalazine-1-carbonitrile
CID 12361169
4-Benzyl-3,4-dihydrophthalazine-1-carbonitrile
CID 12361170
3,6-Diphenyl-1,4-dihydropyridazine-5-carbonitrile
CID 132580852
1-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethylideneamino]ethenamine
CID 1551773
4-(2-fluoro-5-methylphenyl)-2H-phthalazine-1-thione
CID 106514197
4-(4-fluoro-3-methylphenyl)-2H-phthalazine-1-thione
CID 106515098

Frequently Asked Questions

What is the IUPAC name of 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile (CID 149177086) is 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile is C/C=C1/NN=C(Cc2ccc(F)c(C#N)c2)c2ccccc21.
What is the InChIKey of 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is XAFBSRKXNKMVIJ-LAZPYJJCSA-N. The full InChI is InChI=1S/C18H14FN3/c1-2-17-14-5-3-4-6-15(14)18(22-21-17)10-12-7-8-16(19)13(9-12)11-20/h2-9,21H,10H2,1H3/b17-2+.
What are the key properties of 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile?
5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 291.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4E)-4-ethylidene-3H-phthalazin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 149177086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).