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

C18H16Cl2F2N4 — CID 18629453

IUPAC4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCC(N)(c1ccc(C#N)c(F)c1)c1cncn1-c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C18H14F2N4.2ClH/c1-18(22,13-3-2-12(9-21)16(20)8-13)17-10-23-11-24(17)15-6-4-14(19)5-7-15;;/h2-8,10-11H,22H2,1H3;2*1H
InChIKeyGOBXMZKJGYOECS-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.09
Rot. Bonds3

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

4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride (PubChem CID 18629453) has the molecular formula C18H16Cl2F2N4 and a molecular weight of 397.26 g/mol. Its IUPAC name is 4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride
PubChem CID18629453
Molecular FormulaC18H16Cl2F2N4
Molecular Weight397.26 g/mol
Exact Mass396.07
IUPAC Name4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCC(N)(c1ccc(C#N)c(F)c1)c1cncn1-c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C18H14F2N4.2ClH/c1-18(22,13-3-2-12(9-21)16(20)8-13)17-10-23-11-24(17)15-6-4-14(19)5-7-15;;/h2-8,10-11H,22H2,1H3;2*1H
InChIKeyGOBXMZKJGYOECS-UHFFFAOYSA-N
XLogP4.09
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.09
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-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride?
The IUPAC name of 4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride (CID 18629453) is 4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride.
What is the SMILES notation for 4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride?
The canonical SMILES for 4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride is CC(N)(c1ccc(C#N)c(F)c1)c1cncn1-c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of 4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride?
The InChIKey is GOBXMZKJGYOECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4.2ClH/c1-18(22,13-3-2-12(9-21)16(20)8-13)17-10-23-11-24(17)15-6-4-14(19)5-7-15;;/h2-8,10-11H,22H2,1H3;2*1H.
What are the key properties of 4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride?
4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride has a molecular weight of 397.26 g/mol, XLogP of 4.09, 3 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-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride is sourced from PubChem (CID 18629453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).