8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine

C18H19FO — CID 70799701

IUPAC8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine
SMILESCC(C)(C)c1ccc2c(c1)CCc1cc(F)ccc1O2
InChIInChI=1S/C18H19FO/c1-18(2,3)14-6-8-16-12(10-14)4-5-13-11-15(19)7-9-17(13)20-16/h6-11H,4-5H2,1-3H3
InChIKeyGZIFYCUGAUEGFF-UHFFFAOYSA-N
MW270.35 g/mol
LogP5.01
Rot. Bonds

About 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine

8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine (PubChem CID 70799701) has the molecular formula C18H19FO and a molecular weight of 270.35 g/mol. Its IUPAC name is 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine.

Molecular Properties

Compound Name8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine
PubChem CID70799701
Molecular FormulaC18H19FO
Molecular Weight270.35 g/mol
Exact Mass270.14
IUPAC Name8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine
SMILESCC(C)(C)c1ccc2c(c1)CCc1cc(F)ccc1O2
InChIInChI=1S/C18H19FO/c1-18(2,3)14-6-8-16-12(10-14)4-5-13-11-15(19)7-9-17(13)20-16/h6-11H,4-5H2,1-3H3
InChIKeyGZIFYCUGAUEGFF-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine?
The IUPAC name of 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine (CID 70799701) is 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine.
What is the SMILES notation for 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine?
The canonical SMILES for 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine is CC(C)(C)c1ccc2c(c1)CCc1cc(F)ccc1O2.
What is the InChIKey of 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine?
The InChIKey is GZIFYCUGAUEGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO/c1-18(2,3)14-6-8-16-12(10-14)4-5-13-11-15(19)7-9-17(13)20-16/h6-11H,4-5H2,1-3H3.
What are the key properties of 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine?
8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine has a molecular weight of 270.35 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine is sourced from PubChem (CID 70799701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).