1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine

C16H13FO3 — CID 172802591

IUPAC1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine
SMILESCOc1ccc2c(c1)=COC=c1cc(OC)cc(F)c1=2
InChIInChI=1S/C16H13FO3/c1-18-12-3-4-14-10(5-12)8-20-9-11-6-13(19-2)7-15(17)16(11)14/h3-9H,1-2H3
InChIKeyRBKUFYSVLZHSHK-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.64
Rot. Bonds2

About 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine

1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine (PubChem CID 172802591) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine.

Molecular Properties

Compound Name1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine
PubChem CID172802591
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine
SMILESCOc1ccc2c(c1)=COC=c1cc(OC)cc(F)c1=2
InChIInChI=1S/C16H13FO3/c1-18-12-3-4-14-10(5-12)8-20-9-11-6-13(19-2)7-15(17)16(11)14/h3-9H,1-2H3
InChIKeyRBKUFYSVLZHSHK-UHFFFAOYSA-N
XLogP1.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine?
The IUPAC name of 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine (CID 172802591) is 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine.
What is the SMILES notation for 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine?
The canonical SMILES for 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine is COc1ccc2c(c1)=COC=c1cc(OC)cc(F)c1=2.
What is the InChIKey of 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine?
The InChIKey is RBKUFYSVLZHSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c1-18-12-3-4-14-10(5-12)8-20-9-11-6-13(19-2)7-15(17)16(11)14/h3-9H,1-2H3.
What are the key properties of 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine?
1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine has a molecular weight of 272.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,9-dimethoxybenzo[d][2]benzoxepine is sourced from PubChem (CID 172802591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).