2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol

C15H14FNO2 — CID 167894471

IUPAC2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol
SMILESOc1cc(-c2cccc3c2OCCNC3)ccc1F
InChIInChI=1S/C15H14FNO2/c16-13-5-4-10(8-14(13)18)12-3-1-2-11-9-17-6-7-19-15(11)12/h1-5,8,17-18H,6-7,9H2
InChIKeyXCLUTCJZEIYZDM-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.68
Rot. Bonds1

About 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol

2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol (PubChem CID 167894471) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol.

Molecular Properties

Compound Name2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol
PubChem CID167894471
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol
SMILESOc1cc(-c2cccc3c2OCCNC3)ccc1F
InChIInChI=1S/C15H14FNO2/c16-13-5-4-10(8-14(13)18)12-3-1-2-11-9-17-6-7-19-15(11)12/h1-5,8,17-18H,6-7,9H2
InChIKeyXCLUTCJZEIYZDM-UHFFFAOYSA-N
XLogP2.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol?
The IUPAC name of 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol (CID 167894471) is 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol.
What is the SMILES notation for 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol?
The canonical SMILES for 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol is Oc1cc(-c2cccc3c2OCCNC3)ccc1F.
What is the InChIKey of 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol?
The InChIKey is XCLUTCJZEIYZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c16-13-5-4-10(8-14(13)18)12-3-1-2-11-9-17-6-7-19-15(11)12/h1-5,8,17-18H,6-7,9H2.
What are the key properties of 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol?
2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol has a molecular weight of 259.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol is sourced from PubChem (CID 167894471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).