(5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone

C14H16BrClFNO2 — CID 114781392

IUPAC(5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2cc(Br)ccc2F)CC(CCl)O1
InChIInChI=1S/C14H16BrClFNO2/c1-14(2)8-18(7-10(6-16)20-14)13(19)11-5-9(15)3-4-12(11)17/h3-5,10H,6-8H2,1-2H3
InChIKeyBATNKWLCGCSQRN-UHFFFAOYSA-N
MW364.64 g/mol
LogP3.45
Rot. Bonds2

About (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone

(5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone (PubChem CID 114781392) has the molecular formula C14H16BrClFNO2 and a molecular weight of 364.64 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
PubChem CID114781392
Molecular FormulaC14H16BrClFNO2
Molecular Weight364.64 g/mol
Exact Mass363.00
IUPAC Name(5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2cc(Br)ccc2F)CC(CCl)O1
InChIInChI=1S/C14H16BrClFNO2/c1-14(2)8-18(7-10(6-16)20-14)13(19)11-5-9(15)3-4-12(11)17/h3-5,10H,6-8H2,1-2H3
InChIKeyBATNKWLCGCSQRN-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.64
LogP ≤ 53.45
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

(5-chloro-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781270
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 114781299
(5-bromo-2-chlorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781649
(2-bromo-6-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781263
(5-bromo-2-fluorophenyl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102743982
(2-bromo-4-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114777044
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone
CID 114781203
(3-bromo-4-fluorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 107956876
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-phenylmethanone
CID 114781210
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2-methoxy-5-methylphenyl)methanone
CID 114781126
(2-fluoro-5-methylphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62511546
(2-amino-5-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776111

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone (CID 114781392) is (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone is CC1(C)CN(C(=O)c2cc(Br)ccc2F)CC(CCl)O1.
What is the InChIKey of (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The InChIKey is BATNKWLCGCSQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFNO2/c1-14(2)8-18(7-10(6-16)20-14)13(19)11-5-9(15)3-4-12(11)17/h3-5,10H,6-8H2,1-2H3.
What are the key properties of (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone?
(5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone has a molecular weight of 364.64 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 114781392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).