4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol

C11H11BrF3NO2 — CID 171259729

IUPAC4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol
SMILESOc1c([C@@H]2COCCN2)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c12-6-3-7(9-5-18-2-1-16-9)10(17)8(4-6)11(13,14)15/h3-4,9,16-17H,1-2,5H2/t9-/m0/s1
InChIKeyQAYFPCGRWYDHQP-VIFPVBQESA-N
MW326.11 g/mol
LogP2.83
Rot. Bonds1

About 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol

4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol (PubChem CID 171259729) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol
PubChem CID171259729
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol
SMILESOc1c([C@@H]2COCCN2)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c12-6-3-7(9-5-18-2-1-16-9)10(17)8(4-6)11(13,14)15/h3-4,9,16-17H,1-2,5H2/t9-/m0/s1
InChIKeyQAYFPCGRWYDHQP-VIFPVBQESA-N
XLogP2.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol?
The IUPAC name of 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol (CID 171259729) is 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol is Oc1c([C@@H]2COCCN2)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol?
The InChIKey is QAYFPCGRWYDHQP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c12-6-3-7(9-5-18-2-1-16-9)10(17)8(4-6)11(13,14)15/h3-4,9,16-17H,1-2,5H2/t9-/m0/s1.
What are the key properties of 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol?
4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol has a molecular weight of 326.11 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3R)-morpholin-3-yl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 171259729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).