(3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone

C13H14BrClFNO2 — CID 81211638

IUPAC(3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CCl)CN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H14BrClFNO2/c1-8-7-19-12(5-15)6-17(8)13(18)9-2-10(14)4-11(16)3-9/h2-4,8,12H,5-7H2,1H3
InChIKeyVDAICBPYDONHKE-UHFFFAOYSA-N
MW350.62 g/mol
LogP3.06
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone

(3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 81211638) has the molecular formula C13H14BrClFNO2 and a molecular weight of 350.62 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID81211638
Molecular FormulaC13H14BrClFNO2
Molecular Weight350.62 g/mol
Exact Mass348.99
IUPAC Name(3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CCl)CN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H14BrClFNO2/c1-8-7-19-12(5-15)6-17(8)13(18)9-2-10(14)4-11(16)3-9/h2-4,8,12H,5-7H2,1H3
InChIKeyVDAICBPYDONHKE-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.62
LogP ≤ 53.06
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

(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-fluorophenyl)methanone
CID 81211311
(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 99606476
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(furan-3-yl)methanone
CID 81212545
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 107672999
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815850
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone
CID 81212380
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917
[2-(chloromethyl)-5-methylmorpholin-4-yl]-pyridin-3-ylmethanone
CID 81211730
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 81211640

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone (CID 81211638) is (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone is CC1COC(CCl)CN1C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is VDAICBPYDONHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO2/c1-8-7-19-12(5-15)6-17(8)13(18)9-2-10(14)4-11(16)3-9/h2-4,8,12H,5-7H2,1H3.
What are the key properties of (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone?
(3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 350.62 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 81211638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).