methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C12H12F2O4 — CID 105426459

IUPACmethyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOC(=O)C(F)(F)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C12H12F2O4/c1-7-5-9-10(18-4-3-17-9)6-8(7)12(13,14)11(15)16-2/h5-6H,3-4H2,1-2H3
InChIKeyRBSYYDHAMWCRAE-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.03
Rot. Bonds2

About methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate

methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 105426459) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID105426459
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Namemethyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOC(=O)C(F)(F)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C12H12F2O4/c1-7-5-9-10(18-4-3-17-9)6-8(7)12(13,14)11(15)16-2/h5-6H,3-4H2,1-2H3
InChIKeyRBSYYDHAMWCRAE-UHFFFAOYSA-N
XLogP2.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate with MolForge

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Related Compounds

2-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanehydrazide
CID 116844032
ethyl 2,2-difluoro-2-(6-methyl-4-oxo-2,3-dihydrochromen-7-yl)acetate
CID 162398359
3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 82481168
methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate
CID 115142184
1-(methylamino)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 82476704
methyl 2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 116856934
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716
methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115233605
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
CID 115193287

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 105426459) is methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate is COC(=O)C(F)(F)c1cc2c(cc1C)OCCO2.
What is the InChIKey of methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is RBSYYDHAMWCRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-7-5-9-10(18-4-3-17-9)6-8(7)12(13,14)11(15)16-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 258.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 105426459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).