1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid

C15H19BrFNO2 — CID 65064656

IUPAC1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(c1ccc(F)c(Br)c1)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C15H19BrFNO2/c1-10(11-3-4-13(17)12(16)9-11)18-7-5-15(2,6-8-18)14(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,19,20)
InChIKeyIJYTVSHLUFPYMO-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.84
Rot. Bonds3

About 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid

1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 65064656) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID65064656
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(c1ccc(F)c(Br)c1)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C15H19BrFNO2/c1-10(11-3-4-13(17)12(16)9-11)18-7-5-15(2,6-8-18)14(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,19,20)
InChIKeyIJYTVSHLUFPYMO-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064604
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046198
2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061543
(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692606
1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064952
1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171168635
1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 65066796
1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056516
3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064030
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid
CID 54914626

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid (CID 65064656) is 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid is CC(c1ccc(F)c(Br)c1)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is IJYTVSHLUFPYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-10(11-3-4-13(17)12(16)9-11)18-7-5-15(2,6-8-18)14(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65064656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).