4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile

C15H18FN3 — CID 142356318

IUPAC4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile
SMILESCCC(C)C1C(c2ccc(C#N)cc2F)N=CN1C
InChIInChI=1S/C15H18FN3/c1-4-10(2)15-14(18-9-19(15)3)12-6-5-11(8-17)7-13(12)16/h5-7,9-10,14-15H,4H2,1-3H3
InChIKeyHCIJFSKADLZRQJ-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.13
Rot. Bonds3

About 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile

4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile (PubChem CID 142356318) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile
PubChem CID142356318
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile
SMILESCCC(C)C1C(c2ccc(C#N)cc2F)N=CN1C
InChIInChI=1S/C15H18FN3/c1-4-10(2)15-14(18-9-19(15)3)12-6-5-11(8-17)7-13(12)16/h5-7,9-10,14-15H,4H2,1-3H3
InChIKeyHCIJFSKADLZRQJ-UHFFFAOYSA-N
XLogP3.13
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-fluoro-4-(2-methylbutoxy)benzonitrile
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4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
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4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile
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4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile
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3-(2-methylbutyl)benzonitrile
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3-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
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3-fluoro-4-[(5R)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
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4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
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3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695

Frequently Asked Questions

What is the IUPAC name of 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile (CID 142356318) is 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile is CCC(C)C1C(c2ccc(C#N)cc2F)N=CN1C.
What is the InChIKey of 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile?
The InChIKey is HCIJFSKADLZRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c1-4-10(2)15-14(18-9-19(15)3)12-6-5-11(8-17)7-13(12)16/h5-7,9-10,14-15H,4H2,1-3H3.
What are the key properties of 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile?
4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile has a molecular weight of 259.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 142356318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).