[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride

C13H19BrClFN2 — CID 119915534

IUPAC[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H18BrFN2.ClH/c14-12-6-10(3-4-13(12)15)8-17-5-1-2-11(7-16)9-17;/h3-4,6,11H,1-2,5,7-9,16H2;1H
InChIKeyORETXXNLAGNKLB-UHFFFAOYSA-N
MW337.66 g/mol
LogP3.18
Rot. Bonds3

About [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride

[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride (PubChem CID 119915534) has the molecular formula C13H19BrClFN2 and a molecular weight of 337.66 g/mol. Its IUPAC name is [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
PubChem CID119915534
Molecular FormulaC13H19BrClFN2
Molecular Weight337.66 g/mol
Exact Mass336.04
IUPAC Name[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H18BrFN2.ClH/c14-12-6-10(3-4-13(12)15)8-17-5-1-2-11(7-16)9-17;/h3-4,6,11H,1-2,5,7-9,16H2;1H
InChIKeyORETXXNLAGNKLB-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917749
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 81436670
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
CID 79706155
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388237
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915607
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62593610
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836624

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride (CID 119915534) is [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride?
The InChIKey is ORETXXNLAGNKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2.ClH/c14-12-6-10(3-4-13(12)15)8-17-5-1-2-11(7-16)9-17;/h3-4,6,11H,1-2,5,7-9,16H2;1H.
What are the key properties of [1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride?
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride has a molecular weight of 337.66 g/mol, XLogP of 3.18, 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]piperidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 119915534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).