[3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine

C14H14BrF2N3O — CID 107608570

IUPAC[3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESNC(c1cncn1-c1cc(F)c(Br)cc1F)C1CCOC1
InChIInChI=1S/C14H14BrF2N3O/c15-9-3-11(17)12(4-10(9)16)20-7-19-5-13(20)14(18)8-1-2-21-6-8/h3-5,7-8,14H,1-2,6,18H2
InChIKeyVKCRNUTXVADUNP-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.95
Rot. Bonds3

About [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine

[3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine (PubChem CID 107608570) has the molecular formula C14H14BrF2N3O and a molecular weight of 358.19 g/mol. Its IUPAC name is [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name[3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
PubChem CID107608570
Molecular FormulaC14H14BrF2N3O
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name[3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESNC(c1cncn1-c1cc(F)c(Br)cc1F)C1CCOC1
InChIInChI=1S/C14H14BrF2N3O/c15-9-3-11(17)12(4-10(9)16)20-7-19-5-13(20)14(18)8-1-2-21-6-8/h3-5,7-8,14H,1-2,6,18H2
InChIKeyVKCRNUTXVADUNP-UHFFFAOYSA-N
XLogP2.95
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The IUPAC name of [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine (CID 107608570) is [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine.
What is the SMILES notation for [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The canonical SMILES for [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine is NC(c1cncn1-c1cc(F)c(Br)cc1F)C1CCOC1.
What is the InChIKey of [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The InChIKey is VKCRNUTXVADUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3O/c15-9-3-11(17)12(4-10(9)16)20-7-19-5-13(20)14(18)8-1-2-21-6-8/h3-5,7-8,14H,1-2,6,18H2.
What are the key properties of [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
[3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine has a molecular weight of 358.19 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine is sourced from PubChem (CID 107608570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).