3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine

C11H13BrIN — CID 80676631

IUPAC3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine
SMILESBrC1CCN(Cc2ccc(I)cc2)C1
InChIInChI=1S/C11H13BrIN/c12-10-5-6-14(8-10)7-9-1-3-11(13)4-2-9/h1-4,10H,5-8H2
InChIKeyAQONFWSBLVXJNO-UHFFFAOYSA-N
MW366.04 g/mol
LogP3.26
Rot. Bonds2

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

3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine (PubChem CID 80676631) has the molecular formula C11H13BrIN and a molecular weight of 366.04 g/mol. Its IUPAC name is 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine
PubChem CID80676631
Molecular FormulaC11H13BrIN
Molecular Weight366.04 g/mol
Exact Mass364.93
IUPAC Name3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine
SMILESBrC1CCN(Cc2ccc(I)cc2)C1
InChIInChI=1S/C11H13BrIN/c12-10-5-6-14(8-10)7-9-1-3-11(13)4-2-9/h1-4,10H,5-8H2
InChIKeyAQONFWSBLVXJNO-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 ≤ 500366.04
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2,3-dihydro-1H-inden-5-ylmethyl)pyrrolidine
CID 80676340
3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
CID 80675822
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051
4-bromo-1-[(4-chlorophenyl)methyl]piperidine
CID 80679127
4-bromo-1-[(4-ethylphenyl)methyl]piperidine
CID 80679591
1-[(4-iodophenyl)methyl]-3-methoxypiperidine
CID 103713929
4-ethoxy-1-[(4-iodophenyl)methyl]piperidine
CID 65478371
1-[1-[(4-iodophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 65479043
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane
CID 65491766
1-[(4-iodophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 65476831
1-[1-[(4-iodophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 119925517

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine?
The IUPAC name of 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine (CID 80676631) is 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine?
The canonical SMILES for 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine is BrC1CCN(Cc2ccc(I)cc2)C1.
What is the InChIKey of 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine?
The InChIKey is AQONFWSBLVXJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrIN/c12-10-5-6-14(8-10)7-9-1-3-11(13)4-2-9/h1-4,10H,5-8H2.
What are the key properties of 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine?
3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine has a molecular weight of 366.04 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 3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine is sourced from PubChem (CID 80676631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).