1-[(3-bromophenyl)methyl]-3-chloropyrrolidine

C11H13BrClN — CID 63387822

IUPAC1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
SMILESClC1CCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C11H13BrClN/c12-10-3-1-2-9(6-10)7-14-5-4-11(13)8-14/h1-3,6,11H,4-5,7-8H2
InChIKeyVEZFMMXHKOORAM-UHFFFAOYSA-N
MW274.59 g/mol
LogP3.26
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine

1-[(3-bromophenyl)methyl]-3-chloropyrrolidine (PubChem CID 63387822) has the molecular formula C11H13BrClN and a molecular weight of 274.59 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
PubChem CID63387822
Molecular FormulaC11H13BrClN
Molecular Weight274.59 g/mol
Exact Mass272.99
IUPAC Name1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
SMILESClC1CCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C11H13BrClN/c12-10-3-1-2-9(6-10)7-14-5-4-11(13)8-14/h1-3,6,11H,4-5,7-8H2
InChIKeyVEZFMMXHKOORAM-UHFFFAOYSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.59
LogP ≤ 53.26
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-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
8-[(3-bromophenyl)methyl]-3-chloro-8-azabicyclo[3.2.1]octane
CID 63762034
N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163349250
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
3-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 115009427
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859026
[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 75473118
(2S,6R)-4-[(3-bromophenyl)methyl]-2,6-dimethylmorpholine
CID 779466
1-[(3-bromophenyl)methyl]-3-methoxyazetidine
CID 130548246

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine (CID 63387822) is 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine is ClC1CCN(Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine?
The InChIKey is VEZFMMXHKOORAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN/c12-10-3-1-2-9(6-10)7-14-5-4-11(13)8-14/h1-3,6,11H,4-5,7-8H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine?
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine has a molecular weight of 274.59 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-chloropyrrolidine is sourced from PubChem (CID 63387822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).