4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid

C15H19BrFNO3 — CID 141164998

IUPAC4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCCOc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H19BrFNO3/c16-13-4-3-12(10-14(13)17)21-9-1-2-11-5-7-18(8-6-11)15(19)20/h3-4,10-11H,1-2,5-9H2,(H,19,20)
InChIKeyJWVYWBJZNAWCHU-UHFFFAOYSA-N
MW360.22 g/mol
LogP4.14
Rot. Bonds5

About 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid

4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid (PubChem CID 141164998) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid
PubChem CID141164998
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCCOc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H19BrFNO3/c16-13-4-3-12(10-14(13)17)21-9-1-2-11-5-7-18(8-6-11)15(19)20/h3-4,10-11H,1-2,5-9H2,(H,19,20)
InChIKeyJWVYWBJZNAWCHU-UHFFFAOYSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid (CID 141164998) is 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CCCOc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid?
The InChIKey is JWVYWBJZNAWCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c16-13-4-3-12(10-14(13)17)21-9-1-2-11-5-7-18(8-6-11)15(19)20/h3-4,10-11H,1-2,5-9H2,(H,19,20).
What are the key properties of 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid?
4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid has a molecular weight of 360.22 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3-fluorophenoxy)propyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141164998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).