10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine

C20H14F3NO — CID 46223646

IUPAC10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine
SMILESFC(F)(F)c1ccc(-c2cccc3c2Nc2ccccc2OC3)cc1
InChIInChI=1S/C20H14F3NO/c21-20(22,23)15-10-8-13(9-11-15)16-5-3-4-14-12-25-18-7-2-1-6-17(18)24-19(14)16/h1-11,24H,12H2
InChIKeyQGRJQFKHGAPUAP-UHFFFAOYSA-N
MW341.33 g/mol
LogP6.01
Rot. Bonds1

About 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine

10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine (PubChem CID 46223646) has the molecular formula C20H14F3NO and a molecular weight of 341.33 g/mol. Its IUPAC name is 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine
PubChem CID46223646
Molecular FormulaC20H14F3NO
Molecular Weight341.33 g/mol
Exact Mass341.10
IUPAC Name10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine
SMILESFC(F)(F)c1ccc(-c2cccc3c2Nc2ccccc2OC3)cc1
InChIInChI=1S/C20H14F3NO/c21-20(22,23)15-10-8-13(9-11-15)16-5-3-4-14-12-25-18-7-2-1-6-17(18)24-19(14)16/h1-11,24H,12H2
InChIKeyQGRJQFKHGAPUAP-UHFFFAOYSA-N
XLogP6.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine?
The IUPAC name of 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine (CID 46223646) is 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine.
What is the SMILES notation for 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine?
The canonical SMILES for 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine is FC(F)(F)c1ccc(-c2cccc3c2Nc2ccccc2OC3)cc1.
What is the InChIKey of 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine?
The InChIKey is QGRJQFKHGAPUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO/c21-20(22,23)15-10-8-13(9-11-15)16-5-3-4-14-12-25-18-7-2-1-6-17(18)24-19(14)16/h1-11,24H,12H2.
What are the key properties of 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine?
10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine has a molecular weight of 341.33 g/mol, XLogP of 6.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(trifluoromethyl)phenyl]-6,11-dihydrobenzo[c][1,5]benzoxazepine is sourced from PubChem (CID 46223646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).