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

C12H17BrClFN2 — CID 119917749

IUPAC[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H16BrFN2.ClH/c13-11-5-9(1-2-12(11)14)7-16-4-3-10(6-15)8-16;/h1-2,5,10H,3-4,6-8,15H2;1H
InChIKeyVZCXUMXRVMJXBW-UHFFFAOYSA-N
MW323.64 g/mol
LogP2.79
Rot. Bonds3

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

[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 119917749) has the molecular formula C12H17BrClFN2 and a molecular weight of 323.64 g/mol. Its IUPAC name is [1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID119917749
Molecular FormulaC12H17BrClFN2
Molecular Weight323.64 g/mol
Exact Mass322.02
IUPAC Name[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H16BrFN2.ClH/c13-11-5-9(1-2-12(11)14)7-16-4-3-10(6-15)8-16;/h1-2,5,10H,3-4,6-8,15H2;1H
InChIKeyVZCXUMXRVMJXBW-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 81436670
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388237
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylpiperidine
CID 63458840
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
[1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 55146596
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986177
[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699
[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 62122086
[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 83230630
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924261

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 119917749) is [1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of [1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is VZCXUMXRVMJXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2.ClH/c13-11-5-9(1-2-12(11)14)7-16-4-3-10(6-15)8-16;/h1-2,5,10H,3-4,6-8,15H2;1H.
What are the key properties of [1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 323.64 g/mol, XLogP of 2.79, 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]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 119917749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).