3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride

C11H13BrCl2INO — CID 164888661

IUPAC3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCl.Clc1cc(Br)c(I)cc1OCC1CCNC1
InChIInChI=1S/C11H12BrClINO.ClH/c12-8-3-9(13)11(4-10(8)14)16-6-7-1-2-15-5-7;/h3-4,7,15H,1-2,5-6H2;1H
InChIKeyDPDJUWYFRPADOS-UHFFFAOYSA-N
MW452.95 g/mol
LogP4.12
Rot. Bonds3

About 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride

3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride (PubChem CID 164888661) has the molecular formula C11H13BrCl2INO and a molecular weight of 452.95 g/mol. Its IUPAC name is 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
PubChem CID164888661
Molecular FormulaC11H13BrCl2INO
Molecular Weight452.95 g/mol
Exact Mass450.86
IUPAC Name3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCl.Clc1cc(Br)c(I)cc1OCC1CCNC1
InChIInChI=1S/C11H12BrClINO.ClH/c12-8-3-9(13)11(4-10(8)14)16-6-7-1-2-15-5-7;/h3-4,7,15H,1-2,5-6H2;1H
InChIKeyDPDJUWYFRPADOS-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine
CID 164888662
(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
CID 86320986
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
(3S)-3-[(2-iodophenoxy)methyl]pyrrolidine
CID 86321614
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
CID 166175538
(3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride
CID 166175564
(3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine
CID 86320027
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride?
The IUPAC name of 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride (CID 164888661) is 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride?
The canonical SMILES for 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride is Cl.Clc1cc(Br)c(I)cc1OCC1CCNC1.
What is the InChIKey of 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride?
The InChIKey is DPDJUWYFRPADOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClINO.ClH/c12-8-3-9(13)11(4-10(8)14)16-6-7-1-2-15-5-7;/h3-4,7,15H,1-2,5-6H2;1H.
What are the key properties of 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride?
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride has a molecular weight of 452.95 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 164888661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).