5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile

C16H12ClFN4 — CID 57431056

IUPAC5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile
SMILESCCc1c(C(C#N)c2ccc(F)c(C#N)c2)nnc(Cl)c1C
InChIInChI=1S/C16H12ClFN4/c1-3-12-9(2)16(17)22-21-15(12)13(8-20)10-4-5-14(18)11(6-10)7-19/h4-6,13H,3H2,1-2H3
InChIKeyBIPKRUAYZGIJQO-UHFFFAOYSA-N
MW314.75 g/mol
LogP3.67
Rot. Bonds3

About 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile

5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile (PubChem CID 57431056) has the molecular formula C16H12ClFN4 and a molecular weight of 314.75 g/mol. Its IUPAC name is 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile
PubChem CID57431056
Molecular FormulaC16H12ClFN4
Molecular Weight314.75 g/mol
Exact Mass314.07
IUPAC Name5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile
SMILESCCc1c(C(C#N)c2ccc(F)c(C#N)c2)nnc(Cl)c1C
InChIInChI=1S/C16H12ClFN4/c1-3-12-9(2)16(17)22-21-15(12)13(8-20)10-4-5-14(18)11(6-10)7-19/h4-6,13H,3H2,1-2H3
InChIKeyBIPKRUAYZGIJQO-UHFFFAOYSA-N
XLogP3.67
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
3-ethyl-5-fluoro-2,4-dimethylbenzonitrile
CID 129276902
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
2-(3-cyano-4-fluorophenyl)-2-(ethylamino)acetamide
CID 107936380
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
CID 107936566
2-(3,4-difluorophenyl)-2-(6-methylpyridazin-3-yl)acetonitrile
CID 50878554
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile (CID 57431056) is 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile is CCc1c(C(C#N)c2ccc(F)c(C#N)c2)nnc(Cl)c1C.
What is the InChIKey of 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile?
The InChIKey is BIPKRUAYZGIJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4/c1-3-12-9(2)16(17)22-21-15(12)13(8-20)10-4-5-14(18)11(6-10)7-19/h4-6,13H,3H2,1-2H3.
What are the key properties of 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile?
5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile has a molecular weight of 314.75 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-4-ethyl-5-methylpyridazin-3-yl)-cyanomethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 57431056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).