3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine

C18H18F2O — CID 134215020

IUPAC3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine
SMILESCC(C)(C)c1ccc2c(c1)C(F)(F)Cc1ccccc1O2
InChIInChI=1S/C18H18F2O/c1-17(2,3)13-8-9-16-14(10-13)18(19,20)11-12-6-4-5-7-15(12)21-16/h4-10H,11H2,1-3H3
InChIKeyQUCGDBHYGYQKPW-UHFFFAOYSA-N
MW288.34 g/mol
LogP5.42
Rot. Bonds

About 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine

3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine (PubChem CID 134215020) has the molecular formula C18H18F2O and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine.

Molecular Properties

Compound Name3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine
PubChem CID134215020
Molecular FormulaC18H18F2O
Molecular Weight288.34 g/mol
Exact Mass288.13
IUPAC Name3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine
SMILESCC(C)(C)c1ccc2c(c1)C(F)(F)Cc1ccccc1O2
InChIInChI=1S/C18H18F2O/c1-17(2,3)13-8-9-16-14(10-13)18(19,20)11-12-6-4-5-7-15(12)21-16/h4-10H,11H2,1-3H3
InChIKeyQUCGDBHYGYQKPW-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.34
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Halfenprox
CID 10140464
2,4-Bis(1,1-dimethylethyl)-6-((4-methoxyphenyl)methyl)phenol
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CID 129318102
Benzene, 1,1'-oxybis(4-(1,1,3,3-tetramethylbutyl)-
CID 66867
Benzene, 1,1'-(1-methylethylidene)bis(4-(2-propen-1-yloxy)-
CID 77333
4-(Mesityloxy)-2-(trifluoromethyl)benzonitrile
CID 11587567
LG190155
CID 15521394
Magreth-16a
CID 54592209
Magreth-17a
CID 54592211
Magreth-17b
CID 54592212
Magreth-18a
CID 54592213
1-(Tert-butyl)-4-((4-iodobenzyl)oxy)benzene
CID 65489139

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine?
The IUPAC name of 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine (CID 134215020) is 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine.
What is the SMILES notation for 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine?
The canonical SMILES for 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine is CC(C)(C)c1ccc2c(c1)C(F)(F)Cc1ccccc1O2.
What is the InChIKey of 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine?
The InChIKey is QUCGDBHYGYQKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O/c1-17(2,3)13-8-9-16-14(10-13)18(19,20)11-12-6-4-5-7-15(12)21-16/h4-10H,11H2,1-3H3.
What are the key properties of 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine?
3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine has a molecular weight of 288.34 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine is sourced from PubChem (CID 134215020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).