2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one

C17H11F6NO3 — CID 71455271

IUPAC2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one
SMILESCN1C(=O)c2ccccc2Oc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C17H11F6NO3/c1-24-11-7-6-9(15(26,16(18,19)20)17(21,22)23)8-13(11)27-12-5-3-2-4-10(12)14(24)25/h2-8,26H,1H3
InChIKeyZBGOKZJTMPLHNL-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.38
Rot. Bonds1

About 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one

2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 71455271) has the molecular formula C17H11F6NO3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID71455271
Molecular FormulaC17H11F6NO3
Molecular Weight391.27 g/mol
Exact Mass391.06
IUPAC Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one
SMILESCN1C(=O)c2ccccc2Oc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C17H11F6NO3/c1-24-11-7-6-9(15(26,16(18,19)20)17(21,22)23)8-13(11)27-12-5-3-2-4-10(12)14(24)25/h2-8,26H,1H3
InChIKeyZBGOKZJTMPLHNL-UHFFFAOYSA-N
XLogP4.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one (CID 71455271) is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one is CN1C(=O)c2ccccc2Oc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is ZBGOKZJTMPLHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO3/c1-24-11-7-6-9(15(26,16(18,19)20)17(21,22)23)8-13(11)27-12-5-3-2-4-10(12)14(24)25/h2-8,26H,1H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one?
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 391.27 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 71455271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).