1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine

C12H14BrClFN — CID 63388237

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
SMILESFc1ccc(CN2CCC(CCl)C2)cc1Br
InChIInChI=1S/C12H14BrClFN/c13-11-5-9(1-2-12(11)15)7-16-4-3-10(6-14)8-16/h1-2,5,10H,3-4,6-8H2
InChIKeyAMHZFYYDOVBZGA-UHFFFAOYSA-N
MW306.61 g/mol
LogP3.65
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine

1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine (PubChem CID 63388237) has the molecular formula C12H14BrClFN and a molecular weight of 306.61 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
PubChem CID63388237
Molecular FormulaC12H14BrClFN
Molecular Weight306.61 g/mol
Exact Mass305.00
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
SMILESFc1ccc(CN2CCC(CCl)C2)cc1Br
InChIInChI=1S/C12H14BrClFN/c13-11-5-9(1-2-12(11)15)7-16-4-3-10(6-14)8-16/h1-2,5,10H,3-4,6-8H2
InChIKeyAMHZFYYDOVBZGA-UHFFFAOYSA-N
XLogP3.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917749
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
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-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986177
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841
1-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388702
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 81436670
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62592584
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
CID 114278671
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 107887383

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine (CID 63388237) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine is Fc1ccc(CN2CCC(CCl)C2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine?
The InChIKey is AMHZFYYDOVBZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFN/c13-11-5-9(1-2-12(11)15)7-16-4-3-10(6-14)8-16/h1-2,5,10H,3-4,6-8H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine?
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine has a molecular weight of 306.61 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine is sourced from PubChem (CID 63388237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).