5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile

C14H16FN5 — CID 107936700

IUPAC5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile
SMILESCC(C)(C)c1nc(-c2ccc(F)c(C#N)c2)c(N)n1N
InChIInChI=1S/C14H16FN5/c1-14(2,3)13-19-11(12(17)20(13)18)8-4-5-10(15)9(6-8)7-16/h4-6H,17-18H2,1-3H3
InChIKeyYQGWGRCBLFZBAQ-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.15
Rot. Bonds1

About 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile

5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile (PubChem CID 107936700) has the molecular formula C14H16FN5 and a molecular weight of 273.32 g/mol. Its IUPAC name is 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile
PubChem CID107936700
Molecular FormulaC14H16FN5
Molecular Weight273.32 g/mol
Exact Mass273.14
IUPAC Name5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile
SMILESCC(C)(C)c1nc(-c2ccc(F)c(C#N)c2)c(N)n1N
InChIInChI=1S/C14H16FN5/c1-14(2,3)13-19-11(12(17)20(13)18)8-4-5-10(15)9(6-8)7-16/h4-6H,17-18H2,1-3H3
InChIKeyYQGWGRCBLFZBAQ-UHFFFAOYSA-N
XLogP2.15
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile (CID 107936700) is 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile is CC(C)(C)c1nc(-c2ccc(F)c(C#N)c2)c(N)n1N.
What is the InChIKey of 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile?
The InChIKey is YQGWGRCBLFZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5/c1-14(2,3)13-19-11(12(17)20(13)18)8-4-5-10(15)9(6-8)7-16/h4-6H,17-18H2,1-3H3.
What are the key properties of 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile?
5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile has a molecular weight of 273.32 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,5-diamino-2-tert-butylimidazol-4-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 107936700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).