4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride

C13H15Cl2FN4 — CID 18533196

IUPAC4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCl.Cl.Cn1cncc1C(C)(N)c1ccc(C#N)c(F)c1
InChIInChI=1S/C13H13FN4.2ClH/c1-13(16,12-7-17-8-18(12)2)10-4-3-9(6-15)11(14)5-10;;/h3-5,7-8H,16H2,1-2H3;2*1H
InChIKeyGKCPWSIANOYIKK-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.50
Rot. Bonds2

About 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride

4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride (PubChem CID 18533196) has the molecular formula C13H15Cl2FN4 and a molecular weight of 317.20 g/mol. Its IUPAC name is 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride
PubChem CID18533196
Molecular FormulaC13H15Cl2FN4
Molecular Weight317.20 g/mol
Exact Mass316.07
IUPAC Name4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCl.Cl.Cn1cncc1C(C)(N)c1ccc(C#N)c(F)c1
InChIInChI=1S/C13H13FN4.2ClH/c1-13(16,12-7-17-8-18(12)2)10-4-3-9(6-15)11(14)5-10;;/h3-5,7-8H,16H2,1-2H3;2*1H
InChIKeyGKCPWSIANOYIKK-UHFFFAOYSA-N
XLogP2.50
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride?
The IUPAC name of 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride (CID 18533196) is 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride.
What is the SMILES notation for 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride?
The canonical SMILES for 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride is Cl.Cl.Cn1cncc1C(C)(N)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride?
The InChIKey is GKCPWSIANOYIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4.2ClH/c1-13(16,12-7-17-8-18(12)2)10-4-3-9(6-15)11(14)5-10;;/h3-5,7-8H,16H2,1-2H3;2*1H.
What are the key properties of 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride?
4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride has a molecular weight of 317.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride is sourced from PubChem (CID 18533196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).