4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid

C21H12F3NO3 — CID 67007559

IUPAC4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H12F3NO3/c22-21(23,24)14-9-10-18-16(11-14)25-19(15-3-1-2-4-17(15)28-18)12-5-7-13(8-6-12)20(26)27/h1-11H,(H,26,27)
InChIKeyJCTFHHDENAUPQV-UHFFFAOYSA-N
MW383.33 g/mol
LogP5.68
Rot. Bonds2

About 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid

4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid (PubChem CID 67007559) has the molecular formula C21H12F3NO3 and a molecular weight of 383.33 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid
PubChem CID67007559
Molecular FormulaC21H12F3NO3
Molecular Weight383.33 g/mol
Exact Mass383.08
IUPAC Name4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H12F3NO3/c22-21(23,24)14-9-10-18-16(11-14)25-19(15-3-1-2-4-17(15)28-18)12-5-7-13(8-6-12)20(26)27/h1-11H,(H,26,27)
InChIKeyJCTFHHDENAUPQV-UHFFFAOYSA-N
XLogP5.68
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-hydroxy-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide
CID 25189604
N-hydroxy-4-[9-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide
CID 25189800
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
CID 66601570
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 42688227
N-hydroxy-4-pyrido[2,3-b][1,5]benzoxazepin-5-ylbenzamide
CID 25189456
6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 10179297
3-[4-(trifluoromethyl)phenyl]isoindol-1-one
CID 155385074
(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-3-fluoro-N-hydroxybenzamide
CID 25189920
N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689248
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide
CID 3993300

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid (CID 67007559) is 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid is O=C(O)c1ccc(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid?
The InChIKey is JCTFHHDENAUPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO3/c22-21(23,24)14-9-10-18-16(11-14)25-19(15-3-1-2-4-17(15)28-18)12-5-7-13(8-6-12)20(26)27/h1-11H,(H,26,27).
What are the key properties of 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid?
4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid has a molecular weight of 383.33 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid is sourced from PubChem (CID 67007559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).