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

C12H16BrFN2 — CID 81436670

IUPAC[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H16BrFN2/c13-11-2-1-9(5-12(11)14)7-16-4-3-10(6-15)8-16/h1-2,5,10H,3-4,6-8,15H2
InChIKeyWFTHLMIGFVREMP-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.37
Rot. Bonds3

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

[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine (PubChem CID 81436670) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
PubChem CID81436670
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC Name[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H16BrFN2/c13-11-2-1-9(5-12(11)14)7-16-4-3-10(6-15)8-16/h1-2,5,10H,3-4,6-8,15H2
InChIKeyWFTHLMIGFVREMP-UHFFFAOYSA-N
XLogP2.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.37
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
[1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 55146596
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699
1-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 81437105
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388237
N-(2-aminoethyl)-1-[(4-bromo-3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 81431674
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
[1-[(4-bromo-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 81436014
[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62069119
[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 83230630

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine (CID 81436670) is [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine is NCC1CCN(Cc2ccc(Br)c(F)c2)C1.
What is the InChIKey of [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is WFTHLMIGFVREMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c13-11-2-1-9(5-12(11)14)7-16-4-3-10(6-15)8-16/h1-2,5,10H,3-4,6-8,15H2.
What are the key properties of [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine?
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 287.18 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 81436670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).