2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol

C20H20F3N3O2 — CID 10222040

IUPAC2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)14-5-6-18-16(13-14)24-19(15-3-1-2-4-17(15)28-18)26-9-7-25(8-10-26)11-12-27/h1-6,13,27H,7-12H2
InChIKeyHZOIHGUOGFMODL-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.50
Rot. Bonds2

About 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol

2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol (PubChem CID 10222040) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
PubChem CID10222040
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)14-5-6-18-16(13-14)24-19(15-3-1-2-4-17(15)28-18)26-9-7-25(8-10-26)11-12-27/h1-6,13,27H,7-12H2
InChIKeyHZOIHGUOGFMODL-UHFFFAOYSA-N
XLogP3.50
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 10179297
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
CID 66601570
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 42688227
N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689248
N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689254
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42688226
(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 93006787
4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42689129
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689615
6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 42875997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol (CID 10222040) is 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol is OCCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol?
The InChIKey is HZOIHGUOGFMODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c21-20(22,23)14-5-6-18-16(13-14)24-19(15-3-1-2-4-17(15)28-18)26-9-7-25(8-10-26)11-12-27/h1-6,13,27H,7-12H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol?
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol has a molecular weight of 391.39 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 10222040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).