4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide

C13H17BrFN3O — CID 116844642

IUPAC4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide
SMILESCN1CCC(C(=O)NN)(c2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H17BrFN3O/c1-18-6-4-13(5-7-18,12(19)17-16)10-8-9(14)2-3-11(10)15/h2-3,8H,4-7,16H2,1H3,(H,17,19)
InChIKeyBUJIYPPSNRVBIY-UHFFFAOYSA-N
MW330.20 g/mol
LogP1.54
Rot. Bonds2

About 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide

4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide (PubChem CID 116844642) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide
PubChem CID116844642
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC Name4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide
SMILESCN1CCC(C(=O)NN)(c2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H17BrFN3O/c1-18-6-4-13(5-7-18,12(19)17-16)10-8-9(14)2-3-11(10)15/h2-3,8H,4-7,16H2,1H3,(H,17,19)
InChIKeyBUJIYPPSNRVBIY-UHFFFAOYSA-N
XLogP1.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide (CID 116844642) is 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide is CN1CCC(C(=O)NN)(c2cc(Br)ccc2F)CC1.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide?
The InChIKey is BUJIYPPSNRVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c1-18-6-4-13(5-7-18,12(19)17-16)10-8-9(14)2-3-11(10)15/h2-3,8H,4-7,16H2,1H3,(H,17,19).
What are the key properties of 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide?
4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide has a molecular weight of 330.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide is sourced from PubChem (CID 116844642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).