1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine

C12H15BrClNO — CID 172647799

IUPAC1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2cccc(Br)c2Cl)C1
InChIInChI=1S/C12H15BrClNO/c1-16-10-5-6-15(8-10)7-9-3-2-4-11(13)12(9)14/h2-4,10H,5-8H2,1H3
InChIKeyUUGLASZJFHTQJX-UHFFFAOYSA-N
MW304.61 g/mol
LogP3.32
Rot. Bonds3

About 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine

1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine (PubChem CID 172647799) has the molecular formula C12H15BrClNO and a molecular weight of 304.61 g/mol. Its IUPAC name is 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
PubChem CID172647799
Molecular FormulaC12H15BrClNO
Molecular Weight304.61 g/mol
Exact Mass303.00
IUPAC Name1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2cccc(Br)c2Cl)C1
InChIInChI=1S/C12H15BrClNO/c1-16-10-5-6-15(8-10)7-9-3-2-4-11(13)12(9)14/h2-4,10H,5-8H2,1H3
InChIKeyUUGLASZJFHTQJX-UHFFFAOYSA-N
XLogP3.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine (CID 172647799) is 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine is COC1CCN(Cc2cccc(Br)c2Cl)C1.
What is the InChIKey of 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine?
The InChIKey is UUGLASZJFHTQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-16-10-5-6-15(8-10)7-9-3-2-4-11(13)12(9)14/h2-4,10H,5-8H2,1H3.
What are the key properties of 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine?
1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine has a molecular weight of 304.61 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).