5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile

C15H14FN3O — CID 71711852

IUPAC5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile
SMILESCCC(C)n1cncc1C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C15H14FN3O/c1-3-10(2)19-9-18-8-14(19)15(20)11-4-5-13(16)12(6-11)7-17/h4-6,8-10H,3H2,1-2H3
InChIKeyBCWXVBWJRVDHGV-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.10
Rot. Bonds4

About 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile

5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile (PubChem CID 71711852) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile
PubChem CID71711852
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile
SMILESCCC(C)n1cncc1C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C15H14FN3O/c1-3-10(2)19-9-18-8-14(19)15(20)11-4-5-13(16)12(6-11)7-17/h4-6,8-10H,3H2,1-2H3
InChIKeyBCWXVBWJRVDHGV-UHFFFAOYSA-N
XLogP3.10
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile (CID 71711852) is 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile is CCC(C)n1cncc1C(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile?
The InChIKey is BCWXVBWJRVDHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c1-3-10(2)19-9-18-8-14(19)15(20)11-4-5-13(16)12(6-11)7-17/h4-6,8-10H,3H2,1-2H3.
What are the key properties of 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile?
5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile has a molecular weight of 271.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butan-2-ylimidazole-4-carbonyl)-2-fluorobenzonitrile is sourced from PubChem (CID 71711852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).