ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine

C11H15FO2 — CID 144624453

IUPACethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCC.CC1COc2ccc(F)cc2O1
InChIInChI=1S/C9H9FO2.C2H6/c1-6-5-11-8-3-2-7(10)4-9(8)12-6;1-2/h2-4,6H,5H2,1H3;1-2H3
InChIKeyIVBXECRGEQIJNV-UHFFFAOYSA-N
MW198.24 g/mol
LogP3.01
Rot. Bonds

About ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine

ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 144624453) has the molecular formula C11H15FO2 and a molecular weight of 198.24 g/mol. Its IUPAC name is ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Nameethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID144624453
Molecular FormulaC11H15FO2
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Nameethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCC.CC1COc2ccc(F)cc2O1
InChIInChI=1S/C9H9FO2.C2H6/c1-6-5-11-8-3-2-7(10)4-9(8)12-6;1-2/h2-4,6H,5H2,1H3;1-2H3
InChIKeyIVBXECRGEQIJNV-UHFFFAOYSA-N
XLogP3.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466
[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112467
6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
CID 177148105
ethane;6-fluoro-3-methyl-3,4-dihydro-2H-chromene
CID 143996502
2-methyl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 23175924
6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 59545571
(3R)-7-fluoro-3-methyl-2,3-dihydrochromen-4-one
CID 97050179
(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94804094
2-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 134391362
(2S)-6-fluoro-2-methyl-2,3-dihydrochromen-4-one
CID 7016138
methyl 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)acetate
CID 175222678
5-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
CID 70302520

Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine (CID 144624453) is ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine is CC.CC1COc2ccc(F)cc2O1.
What is the InChIKey of ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is IVBXECRGEQIJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2.C2H6/c1-6-5-11-8-3-2-7(10)4-9(8)12-6;1-2/h2-4,6H,5H2,1H3;1-2H3.
What are the key properties of ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine?
ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 198.24 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 144624453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).