1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride

C12H17BrClFN2 — CID 119910188

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C12H16BrFN2.ClH/c13-12-4-3-10(14)6-9(12)7-16-5-1-2-11(15)8-16;/h3-4,6,11H,1-2,5,7-8,15H2;1H
InChIKeyAURVTXHHQVGJAY-UHFFFAOYSA-N
MW323.64 g/mol
LogP2.93
Rot. Bonds2

About 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride

1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride (PubChem CID 119910188) has the molecular formula C12H17BrClFN2 and a molecular weight of 323.64 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
PubChem CID119910188
Molecular FormulaC12H17BrClFN2
Molecular Weight323.64 g/mol
Exact Mass322.02
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C12H16BrFN2.ClH/c13-12-4-3-10(14)6-9(12)7-16-5-1-2-11(15)8-16;/h3-4,6,11H,1-2,5,7-8,15H2;1H
InChIKeyAURVTXHHQVGJAY-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.64
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120967115
1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-ol
CID 62021902
1-[(2-bromo-5-fluorophenyl)methyl]-N-methylpiperidin-3-amine
CID 55086252
(3S)-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-3-amine
CID 24904859
(3S)-1-[(2-bromophenyl)methyl]piperidin-3-amine
CID 24904438
1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910008
1-[(2-bromo-5-fluorophenyl)methyl]piperidine
CID 137320857
1-[(2-bromo-5-fluorophenyl)methyl]azepane
CID 146004203
1-[(2-bromo-5-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905765
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681427
1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966061
3-[(2-bromo-5-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927578

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride (CID 119910188) is 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride is Cl.NC1CCCN(Cc2cc(F)ccc2Br)C1.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride?
The InChIKey is AURVTXHHQVGJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2.ClH/c13-12-4-3-10(14)6-9(12)7-16-5-1-2-11(15)8-16;/h3-4,6,11H,1-2,5,7-8,15H2;1H.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride?
1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride has a molecular weight of 323.64 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 119910188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).