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

C14H17BrFNO2 — CID 114278671

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
SMILESCC1CN(Cc2ccc(F)c(Br)c2)CCC1C(=O)O
InChIInChI=1S/C14H17BrFNO2/c1-9-7-17(5-4-11(9)14(18)19)8-10-2-3-13(16)12(15)6-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyQKVMGCQAAXPFAT-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.13
Rot. Bonds3

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

1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 114278671) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
PubChem CID114278671
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
SMILESCC1CN(Cc2ccc(F)c(Br)c2)CCC1C(=O)O
InChIInChI=1S/C14H17BrFNO2/c1-9-7-17(5-4-11(9)14(18)19)8-10-2-3-13(16)12(15)6-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyQKVMGCQAAXPFAT-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784330
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388237
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917749
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924261
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid (CID 114278671) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid is CC1CN(Cc2ccc(F)c(Br)c2)CCC1C(=O)O.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is QKVMGCQAAXPFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-9-7-17(5-4-11(9)14(18)19)8-10-2-3-13(16)12(15)6-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 114278671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).