1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine

C25H32FN3O — CID 155701498

IUPAC1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine
SMILESCC(=O)c1ccc(-c2ccc(F)cc2)cc1.CCCCC(CCC)Nc1ncc[nH]1
InChIInChI=1S/C14H11FO.C11H21N3/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13;1-3-5-7-10(6-4-2)14-11-12-8-9-13-11/h2-9H,1H3;8-10H,3-7H2,1-2H3,(H2,12,13,14)
InChIKeyREIRQKXGONTKJA-UHFFFAOYSA-N
MW409.55 g/mol
LogP6.88
Rot. Bonds9

About 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine

1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine (PubChem CID 155701498) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine
PubChem CID155701498
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine
SMILESCC(=O)c1ccc(-c2ccc(F)cc2)cc1.CCCCC(CCC)Nc1ncc[nH]1
InChIInChI=1S/C14H11FO.C11H21N3/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13;1-3-5-7-10(6-4-2)14-11-12-8-9-13-11/h2-9H,1H3;8-10H,3-7H2,1-2H3,(H2,12,13,14)
InChIKeyREIRQKXGONTKJA-UHFFFAOYSA-N
XLogP6.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine?
The IUPAC name of 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine (CID 155701498) is 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine.
What is the SMILES notation for 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine?
The canonical SMILES for 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine is CC(=O)c1ccc(-c2ccc(F)cc2)cc1.CCCCC(CCC)Nc1ncc[nH]1.
What is the InChIKey of 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine?
The InChIKey is REIRQKXGONTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO.C11H21N3/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13;1-3-5-7-10(6-4-2)14-11-12-8-9-13-11/h2-9H,1H3;8-10H,3-7H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine?
1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine has a molecular weight of 409.55 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)phenyl]ethanone;N-octan-4-yl-1H-imidazol-2-amine is sourced from PubChem (CID 155701498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).