4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine

C9H17BrFNO — CID 129290449

IUPAC4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine
SMILESCN1CCC(OCC(F)CBr)CC1
InChIInChI=1S/C9H17BrFNO/c1-12-4-2-9(3-5-12)13-7-8(11)6-10/h8-9H,2-7H2,1H3
InChIKeyGMZOTVWFIKGZNP-UHFFFAOYSA-N
MW254.14 g/mol
LogP1.83
Rot. Bonds4

About 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine

4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine (PubChem CID 129290449) has the molecular formula C9H17BrFNO and a molecular weight of 254.14 g/mol. Its IUPAC name is 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine.

Molecular Properties

Compound Name4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine
PubChem CID129290449
Molecular FormulaC9H17BrFNO
Molecular Weight254.14 g/mol
Exact Mass253.05
IUPAC Name4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine
SMILESCN1CCC(OCC(F)CBr)CC1
InChIInChI=1S/C9H17BrFNO/c1-12-4-2-9(3-5-12)13-7-8(11)6-10/h8-9H,2-7H2,1H3
InChIKeyGMZOTVWFIKGZNP-UHFFFAOYSA-N
XLogP1.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine?
The IUPAC name of 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine (CID 129290449) is 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine.
What is the SMILES notation for 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine?
The canonical SMILES for 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine is CN1CCC(OCC(F)CBr)CC1.
What is the InChIKey of 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine?
The InChIKey is GMZOTVWFIKGZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrFNO/c1-12-4-2-9(3-5-12)13-7-8(11)6-10/h8-9H,2-7H2,1H3.
What are the key properties of 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine?
4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine has a molecular weight of 254.14 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-fluoropropoxy)-1-methylpiperidine is sourced from PubChem (CID 129290449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).