[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine

C14H15BrFN3O — CID 114716654

IUPAC[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESNC(c1cncn1-c1ccc(Br)cc1F)C1CCOC1
InChIInChI=1S/C14H15BrFN3O/c15-10-1-2-12(11(16)5-10)19-8-18-6-13(19)14(17)9-3-4-20-7-9/h1-2,5-6,8-9,14H,3-4,7,17H2
InChIKeyYYUOJSJUZLKYCW-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.81
Rot. Bonds3

About [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine

[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine (PubChem CID 114716654) has the molecular formula C14H15BrFN3O and a molecular weight of 340.20 g/mol. Its IUPAC name is [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
PubChem CID114716654
Molecular FormulaC14H15BrFN3O
Molecular Weight340.20 g/mol
Exact Mass339.04
IUPAC Name[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESNC(c1cncn1-c1ccc(Br)cc1F)C1CCOC1
InChIInChI=1S/C14H15BrFN3O/c15-10-1-2-12(11(16)5-10)19-8-18-6-13(19)14(17)9-3-4-20-7-9/h1-2,5-6,8-9,14H,3-4,7,17H2
InChIKeyYYUOJSJUZLKYCW-UHFFFAOYSA-N
XLogP2.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The IUPAC name of [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine (CID 114716654) is [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine.
What is the SMILES notation for [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The canonical SMILES for [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine is NC(c1cncn1-c1ccc(Br)cc1F)C1CCOC1.
What is the InChIKey of [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The InChIKey is YYUOJSJUZLKYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O/c15-10-1-2-12(11(16)5-10)19-8-18-6-13(19)14(17)9-3-4-20-7-9/h1-2,5-6,8-9,14H,3-4,7,17H2.
What are the key properties of [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine has a molecular weight of 340.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine is sourced from PubChem (CID 114716654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).