[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone

C14H17BrINO2 — CID 114781585

IUPAC[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(I)c2)CC(CBr)O1
InChIInChI=1S/C14H17BrINO2/c1-14(2)9-17(8-12(7-15)19-14)13(18)10-4-3-5-11(16)6-10/h3-6,12H,7-9H2,1-2H3
InChIKeyFIZFCRSRACCTHS-UHFFFAOYSA-N
MW438.10 g/mol
LogP3.31
Rot. Bonds2

About [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone (PubChem CID 114781585) has the molecular formula C14H17BrINO2 and a molecular weight of 438.10 g/mol. Its IUPAC name is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone
PubChem CID114781585
Molecular FormulaC14H17BrINO2
Molecular Weight438.10 g/mol
Exact Mass436.95
IUPAC Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(I)c2)CC(CBr)O1
InChIInChI=1S/C14H17BrINO2/c1-14(2)9-17(8-12(7-15)19-14)13(18)10-4-3-5-11(16)6-10/h3-6,12H,7-9H2,1-2H3
InChIKeyFIZFCRSRACCTHS-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.10
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone
CID 114777024
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3,4-dimethylphenyl)methanone
CID 114781527
(3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 107956876
(3-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778918
[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-(3-methylphenyl)methanone
CID 114782065
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-phenylmethanone
CID 114781210
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 114781494
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(4-ethoxyphenyl)methanone
CID 114781680
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2-chloro-3-methylphenyl)methanone
CID 114781714
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
CID 114781574
(5-bromo-2-chlorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781649
[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-phenylmethanone
CID 114781933

Frequently Asked Questions

What is the IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone?
The IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone (CID 114781585) is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone is CC1(C)CN(C(=O)c2cccc(I)c2)CC(CBr)O1.
What is the InChIKey of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone?
The InChIKey is FIZFCRSRACCTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrINO2/c1-14(2)9-17(8-12(7-15)19-14)13(18)10-4-3-5-11(16)6-10/h3-6,12H,7-9H2,1-2H3.
What are the key properties of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone?
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone has a molecular weight of 438.10 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 114781585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).