butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate

C20H29BrFNO3 — CID 67695146

IUPACbutyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCCC1CCCOCc1cc(Br)ccc1F
InChIInChI=1S/C20H29BrFNO3/c1-2-3-13-26-20(24)23-11-5-4-7-18(23)8-6-12-25-15-16-14-17(21)9-10-19(16)22/h9-10,14,18H,2-8,11-13,15H2,1H3
InChIKeyKSLOWPATGJGIHG-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.68
Rot. Bonds9

About butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate

butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate (PubChem CID 67695146) has the molecular formula C20H29BrFNO3 and a molecular weight of 430.36 g/mol. Its IUPAC name is butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate
PubChem CID67695146
Molecular FormulaC20H29BrFNO3
Molecular Weight430.36 g/mol
Exact Mass429.13
IUPAC Namebutyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCCC1CCCOCc1cc(Br)ccc1F
InChIInChI=1S/C20H29BrFNO3/c1-2-3-13-26-20(24)23-11-5-4-7-18(23)8-6-12-25-15-16-14-17(21)9-10-19(16)22/h9-10,14,18H,2-8,11-13,15H2,1H3
InChIKeyKSLOWPATGJGIHG-UHFFFAOYSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate (CID 67695146) is butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCCC1CCCOCc1cc(Br)ccc1F.
What is the InChIKey of butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate?
The InChIKey is KSLOWPATGJGIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrFNO3/c1-2-3-13-26-20(24)23-11-5-4-7-18(23)8-6-12-25-15-16-14-17(21)9-10-19(16)22/h9-10,14,18H,2-8,11-13,15H2,1H3.
What are the key properties of butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate?
butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate has a molecular weight of 430.36 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 67695146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).