5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one

C10H8F3NO3 — CID 59948004

IUPAC5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
SMILESO=C1Nc2ccccc2C(O)(C(F)(F)F)CO1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)9(16)5-17-8(15)14-7-4-2-1-3-6(7)9/h1-4,16H,5H2,(H,14,15)
InChIKeyRXIMAJBJCCJOBV-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.00
Rot. Bonds

About 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one

5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one (PubChem CID 59948004) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one.

Molecular Properties

Compound Name5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
PubChem CID59948004
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
SMILESO=C1Nc2ccccc2C(O)(C(F)(F)F)CO1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)9(16)5-17-8(15)14-7-4-2-1-3-6(7)9/h1-4,16H,5H2,(H,14,15)
InChIKeyRXIMAJBJCCJOBV-UHFFFAOYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one?
The IUPAC name of 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one (CID 59948004) is 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one.
What is the SMILES notation for 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one?
The canonical SMILES for 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one is O=C1Nc2ccccc2C(O)(C(F)(F)F)CO1.
What is the InChIKey of 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one?
The InChIKey is RXIMAJBJCCJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)9(16)5-17-8(15)14-7-4-2-1-3-6(7)9/h1-4,16H,5H2,(H,14,15).
What are the key properties of 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one?
5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one has a molecular weight of 247.17 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one is sourced from PubChem (CID 59948004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).