1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid

C15H19BrFNO2 — CID 106745400

IUPAC1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(C)c1ccc(Br)cc1F
InChIInChI=1S/C15H19BrFNO2/c1-9-7-11(15(19)20)5-6-18(9)10(2)13-4-3-12(16)8-14(13)17/h3-4,8-11H,5-7H2,1-2H3,(H,19,20)
InChIKeyPITMOGNPDMSGSR-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.83
Rot. Bonds3

About 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid

1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106745400) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106745400
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(C)c1ccc(Br)cc1F
InChIInChI=1S/C15H19BrFNO2/c1-9-7-11(15(19)20)5-6-18(9)10(2)13-4-3-12(16)8-14(13)17/h3-4,8-11H,5-7H2,1-2H3,(H,19,20)
InChIKeyPITMOGNPDMSGSR-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid (CID 106745400) is 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(C)c1ccc(Br)cc1F.
What is the InChIKey of 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is PITMOGNPDMSGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-9-7-11(15(19)20)5-6-18(9)10(2)13-4-3-12(16)8-14(13)17/h3-4,8-11H,5-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106745400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).