1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride

C13H16BrClFNO2 — CID 119907180

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C13H15BrFNO2.ClH/c14-11-2-1-10(12(15)7-11)8-16-5-3-9(4-6-16)13(17)18;/h1-2,7,9H,3-6,8H2,(H,17,18);1H
InChIKeyIVMVRSTWHOOMSO-UHFFFAOYSA-N
MW352.63 g/mol
LogP3.31
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride

1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907180) has the molecular formula C13H16BrClFNO2 and a molecular weight of 352.63 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907180
Molecular FormulaC13H16BrClFNO2
Molecular Weight352.63 g/mol
Exact Mass351.00
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C13H15BrFNO2.ClH/c14-11-2-1-10(12(15)7-11)8-16-5-3-9(4-6-16)13(17)18;/h1-2,7,9H,3-6,8H2,(H,17,18);1H
InChIKeyIVMVRSTWHOOMSO-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46444939
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine
CID 43438739
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
4-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]phenol
CID 8689938
1-[(4-bromo-2-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165088
N-(2-aminoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916793
1-[(4-bromo-2-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120776732
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773
1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910008
1-[(4-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959961
1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
CID 77038667
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 60644953

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride (CID 119907180) is 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is IVMVRSTWHOOMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2.ClH/c14-11-2-1-10(12(15)7-11)8-16-5-3-9(4-6-16)13(17)18;/h1-2,7,9H,3-6,8H2,(H,17,18);1H.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 352.63 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).