ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate

C13H15FO4 — CID 118152740

IUPACethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate
SMILESCCOC(=O)C1OC(C)(C)Oc2ccc(F)cc21
InChIInChI=1S/C13H15FO4/c1-4-16-12(15)11-9-7-8(14)5-6-10(9)17-13(2,3)18-11/h5-7,11H,4H2,1-3H3
InChIKeyRWWNSQKCOJNIET-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.58
Rot. Bonds2

About ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate

ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate (PubChem CID 118152740) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate
PubChem CID118152740
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Nameethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate
SMILESCCOC(=O)C1OC(C)(C)Oc2ccc(F)cc21
InChIInChI=1S/C13H15FO4/c1-4-16-12(15)11-9-7-8(14)5-6-10(9)17-13(2,3)18-11/h5-7,11H,4H2,1-3H3
InChIKeyRWWNSQKCOJNIET-UHFFFAOYSA-N
XLogP2.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate?
The IUPAC name of ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate (CID 118152740) is ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate?
The canonical SMILES for ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate is CCOC(=O)C1OC(C)(C)Oc2ccc(F)cc21.
What is the InChIKey of ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate?
The InChIKey is RWWNSQKCOJNIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-4-16-12(15)11-9-7-8(14)5-6-10(9)17-13(2,3)18-11/h5-7,11H,4H2,1-3H3.
What are the key properties of ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate?
ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate has a molecular weight of 254.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate is sourced from PubChem (CID 118152740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).