7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol

C16H14F3NO2 — CID 163771632

IUPAC7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol
SMILESOC1NCCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15(21)20-7-8-22-14/h1-6,9,15,20-21H,7-8H2
InChIKeyMGYNRWSCKDMTQS-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.35
Rot. Bonds1

About 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol

7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol (PubChem CID 163771632) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol.

Molecular Properties

Compound Name7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol
PubChem CID163771632
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol
SMILESOC1NCCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15(21)20-7-8-22-14/h1-6,9,15,20-21H,7-8H2
InChIKeyMGYNRWSCKDMTQS-UHFFFAOYSA-N
XLogP3.35
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253908
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol
CID 123441148
4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-ol
CID 176571999
1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperazine
CID 70922738
4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one
CID 123713632
2-[(3S)-morpholin-3-yl]-4-(trifluoromethyl)phenol
CID 171259740
(5S)-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 79014200
(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 71183243
(4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol
CID 146427866
(3R)-3-[2,4-bis(trifluoromethyl)phenyl]morpholine
CID 171192773
3-[2-fluoro-5-(trifluoromethyl)phenyl]morpholine
CID 83439762
11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine
CID 71150292

Frequently Asked Questions

What is the IUPAC name of 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol?
The IUPAC name of 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol (CID 163771632) is 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol.
What is the SMILES notation for 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol?
The canonical SMILES for 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol is OC1NCCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol?
The InChIKey is MGYNRWSCKDMTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15(21)20-7-8-22-14/h1-6,9,15,20-21H,7-8H2.
What are the key properties of 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol?
7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol has a molecular weight of 309.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol is sourced from PubChem (CID 163771632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).