4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide

C9H11BrF3N3O2 — CID 156708431

IUPAC4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide
SMILESCOc1nc(Br)cn1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H11BrF3N3O2/c1-18-8-15-6(10)5-16(8)7(17)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,17)
InChIKeyXMEZXCXKPHJIDE-UHFFFAOYSA-N
MW330.10 g/mol
LogP2.55
Rot. Bonds4

About 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide

4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide (PubChem CID 156708431) has the molecular formula C9H11BrF3N3O2 and a molecular weight of 330.10 g/mol. Its IUPAC name is 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide.

Molecular Properties

Compound Name4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide
PubChem CID156708431
Molecular FormulaC9H11BrF3N3O2
Molecular Weight330.10 g/mol
Exact Mass329.00
IUPAC Name4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide
SMILESCOc1nc(Br)cn1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H11BrF3N3O2/c1-18-8-15-6(10)5-16(8)7(17)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,17)
InChIKeyXMEZXCXKPHJIDE-UHFFFAOYSA-N
XLogP2.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide?
The IUPAC name of 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide (CID 156708431) is 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide.
What is the SMILES notation for 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide?
The canonical SMILES for 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide is COc1nc(Br)cn1C(=O)NCCCC(F)(F)F.
What is the InChIKey of 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide?
The InChIKey is XMEZXCXKPHJIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O2/c1-18-8-15-6(10)5-16(8)7(17)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,17).
What are the key properties of 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide?
4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide has a molecular weight of 330.10 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-N-(4,4,4-trifluorobutyl)imidazole-1-carboxamide is sourced from PubChem (CID 156708431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).