2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone

C14H15BrF3NO3 — CID 58085712

IUPAC2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone
SMILESCOc1c(N2CCOCC2)cc(C(=O)CBr)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO3/c1-21-13-10(14(16,17)18)6-9(12(20)8-15)7-11(13)19-2-4-22-5-3-19/h6-7H,2-5,8H2,1H3
InChIKeyQNZJNHBJBVFLEW-UHFFFAOYSA-N
MW382.18 g/mol
LogP3.13
Rot. Bonds4

About 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58085712) has the molecular formula C14H15BrF3NO3 and a molecular weight of 382.18 g/mol. Its IUPAC name is 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58085712
Molecular FormulaC14H15BrF3NO3
Molecular Weight382.18 g/mol
Exact Mass381.02
IUPAC Name2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone
SMILESCOc1c(N2CCOCC2)cc(C(=O)CBr)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO3/c1-21-13-10(14(16,17)18)6-9(12(20)8-15)7-11(13)19-2-4-22-5-3-19/h6-7H,2-5,8H2,1H3
InChIKeyQNZJNHBJBVFLEW-UHFFFAOYSA-N
XLogP3.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone (CID 58085712) is 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone is COc1c(N2CCOCC2)cc(C(=O)CBr)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is QNZJNHBJBVFLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO3/c1-21-13-10(14(16,17)18)6-9(12(20)8-15)7-11(13)19-2-4-22-5-3-19/h6-7H,2-5,8H2,1H3.
What are the key properties of 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 382.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-methoxy-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58085712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).