[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride

C12H17BrClFN2 — CID 119926966

IUPAC[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN1Cc1ccc(F)cc1Br
InChIInChI=1S/C12H16BrFN2.ClH/c13-12-6-10(14)4-3-9(12)8-16-5-1-2-11(16)7-15;/h3-4,6,11H,1-2,5,7-8,15H2;1H
InChIKeyXGKFEUARGQMAPM-UHFFFAOYSA-N
MW323.64 g/mol
LogP2.93
Rot. Bonds3

About [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride

[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride (PubChem CID 119926966) has the molecular formula C12H17BrClFN2 and a molecular weight of 323.64 g/mol. Its IUPAC name is [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
PubChem CID119926966
Molecular FormulaC12H17BrClFN2
Molecular Weight323.64 g/mol
Exact Mass322.02
IUPAC Name[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN1Cc1ccc(F)cc1Br
InChIInChI=1S/C12H16BrFN2.ClH/c13-12-6-10(14)4-3-9(12)8-16-5-1-2-11(16)7-15;/h3-4,6,11H,1-2,5,7-8,15H2;1H
InChIKeyXGKFEUARGQMAPM-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926963
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 120966357
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63462733
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 43187006
[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 14709038
[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916113
6-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]pyridazin-3-amine
CID 167759809
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
[1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311730
2-(bromomethyl)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620187
[(2R)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 103881875

Frequently Asked Questions

What is the IUPAC name of [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride (CID 119926966) is [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride is Cl.NCC1CCCN1Cc1ccc(F)cc1Br.
What is the InChIKey of [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride?
The InChIKey is XGKFEUARGQMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2.ClH/c13-12-6-10(14)4-3-9(12)8-16-5-1-2-11(16)7-15;/h3-4,6,11H,1-2,5,7-8,15H2;1H.
What are the key properties of [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride?
[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride has a molecular weight of 323.64 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119926966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).