(3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium

C16H22BrFN5O+ — CID 163854672

IUPAC(3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium
SMILESCCCCNc1nonc1/C(=N\C)[N+](C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H22BrFN5O/c1-5-6-9-20-15-14(21-24-22-15)16(19-2)23(3,4)11-7-8-13(18)12(17)10-11/h7-8,10H,5-6,9H2,1-4H3,(H,20,22)/q+1/b19-16+
InChIKeyPLPHZIDHAVWAHD-KNTRCKAVSA-N
MW399.29 g/mol
LogP3.83
Rot. Bonds6

About (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium

(3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium (PubChem CID 163854672) has the molecular formula C16H22BrFN5O+ and a molecular weight of 399.29 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium
PubChem CID163854672
Molecular FormulaC16H22BrFN5O+
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Name(3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium
SMILESCCCCNc1nonc1/C(=N\C)[N+](C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H22BrFN5O/c1-5-6-9-20-15-14(21-24-22-15)16(19-2)23(3,4)11-7-8-13(18)12(17)10-11/h7-8,10H,5-6,9H2,1-4H3,(H,20,22)/q+1/b19-16+
InChIKeyPLPHZIDHAVWAHD-KNTRCKAVSA-N
XLogP3.83
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium?
The IUPAC name of (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium (CID 163854672) is (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium?
The canonical SMILES for (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium is CCCCNc1nonc1/C(=N\C)[N+](C)(C)c1ccc(F)c(Br)c1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium?
The InChIKey is PLPHZIDHAVWAHD-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H22BrFN5O/c1-5-6-9-20-15-14(21-24-22-15)16(19-2)23(3,4)11-7-8-13(18)12(17)10-11/h7-8,10H,5-6,9H2,1-4H3,(H,20,22)/q+1/b19-16+.
What are the key properties of (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium?
(3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium has a molecular weight of 399.29 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-[C-[4-(butylamino)-1,2,5-oxadiazol-3-yl]-N-methylcarbonimidoyl]-dimethylazanium is sourced from PubChem (CID 163854672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).