2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile

C16H8BrF2NO — CID 90197899

IUPAC2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile
SMILESN#CC(F)=C1c2ccc(Br)cc2COc2cc(F)ccc21
InChIInChI=1S/C16H8BrF2NO/c17-10-1-3-12-9(5-10)8-21-15-6-11(18)2-4-13(15)16(12)14(19)7-20/h1-6H,8H2
InChIKeyBVIOCBJLWDWMSX-UHFFFAOYSA-N
MW348.15 g/mol
LogP4.73
Rot. Bonds

About 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile

2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile (PubChem CID 90197899) has the molecular formula C16H8BrF2NO and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile
PubChem CID90197899
Molecular FormulaC16H8BrF2NO
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile
SMILESN#CC(F)=C1c2ccc(Br)cc2COc2cc(F)ccc21
InChIInChI=1S/C16H8BrF2NO/c17-10-1-3-12-9(5-10)8-21-15-6-11(18)2-4-13(15)16(12)14(19)7-20/h1-6H,8H2
InChIKeyBVIOCBJLWDWMSX-UHFFFAOYSA-N
XLogP4.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile?
The IUPAC name of 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile (CID 90197899) is 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile.
What is the SMILES notation for 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile?
The canonical SMILES for 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile is N#CC(F)=C1c2ccc(Br)cc2COc2cc(F)ccc21.
What is the InChIKey of 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile?
The InChIKey is BVIOCBJLWDWMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF2NO/c17-10-1-3-12-9(5-10)8-21-15-6-11(18)2-4-13(15)16(12)14(19)7-20/h1-6H,8H2.
What are the key properties of 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile?
2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile has a molecular weight of 348.15 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-2-fluoroacetonitrile is sourced from PubChem (CID 90197899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).