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

C14H16Br2FNO2 — CID 107956876

IUPAC(3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2ccc(F)c(Br)c2)CC(CBr)O1
InChIInChI=1S/C14H16Br2FNO2/c1-14(2)8-18(7-10(6-15)20-14)13(19)9-3-4-12(17)11(16)5-9/h3-5,10H,6-8H2,1-2H3
InChIKeyPNUVXCQANGZMKQ-UHFFFAOYSA-N
MW409.09 g/mol
LogP3.60
Rot. Bonds2

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

(3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone (PubChem CID 107956876) has the molecular formula C14H16Br2FNO2 and a molecular weight of 409.09 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
PubChem CID107956876
Molecular FormulaC14H16Br2FNO2
Molecular Weight409.09 g/mol
Exact Mass406.95
IUPAC Name(3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2ccc(F)c(Br)c2)CC(CBr)O1
InChIInChI=1S/C14H16Br2FNO2/c1-14(2)8-18(7-10(6-15)20-14)13(19)9-3-4-12(17)11(16)5-9/h3-5,10H,6-8H2,1-2H3
InChIKeyPNUVXCQANGZMKQ-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.09
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 114781494
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3,4-dimethylphenyl)methanone
CID 114781527
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone
CID 114781585
(4-amino-3-bromophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776793
(3-amino-4-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776108
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(4-ethoxyphenyl)methanone
CID 114781680
(3-amino-4-bromophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776065
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 114781415
(5-bromo-2-chlorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781649
(5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781392
(5-bromofuran-2-yl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781615
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 114781526

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone (CID 107956876) is (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone is CC1(C)CN(C(=O)c2ccc(F)c(Br)c2)CC(CBr)O1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The InChIKey is PNUVXCQANGZMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2FNO2/c1-14(2)8-18(7-10(6-15)20-14)13(19)9-3-4-12(17)11(16)5-9/h3-5,10H,6-8H2,1-2H3.
What are the key properties of (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone?
(3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone has a molecular weight of 409.09 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 107956876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).