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

C10H9BrF3NO — CID 131498458

IUPAC2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol
SMILESOc1c([C@H]2CCN2)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO/c11-5-3-6(8-1-2-15-8)9(16)7(4-5)10(12,13)14/h3-4,8,15-16H,1-2H2/t8-/m1/s1
InChIKeyJPXFNOYCNYXDGD-MRVPVSSYSA-N
MW296.09 g/mol
LogP3.21
Rot. Bonds1

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

2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol (PubChem CID 131498458) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol
PubChem CID131498458
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC Name2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol
SMILESOc1c([C@H]2CCN2)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO/c11-5-3-6(8-1-2-15-8)9(16)7(4-5)10(12,13)14/h3-4,8,15-16H,1-2H2/t8-/m1/s1
InChIKeyJPXFNOYCNYXDGD-MRVPVSSYSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol?
The IUPAC name of 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol (CID 131498458) is 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol is Oc1c([C@H]2CCN2)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol?
The InChIKey is JPXFNOYCNYXDGD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9BrF3NO/c11-5-3-6(8-1-2-15-8)9(16)7(4-5)10(12,13)14/h3-4,8,15-16H,1-2H2/t8-/m1/s1.
What are the key properties of 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol?
2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol has a molecular weight of 296.09 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol is sourced from PubChem (CID 131498458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).