methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate

C12H11F5O3 — CID 134634458

IUPACmethyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1c(OC(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H11F5O3/c1-19-10(18)6-5-7-8(12(15,16)17)3-2-4-9(7)20-11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyXDBXOTMVUFUCQD-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.41
Rot. Bonds5

About methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate

methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate (PubChem CID 134634458) has the molecular formula C12H11F5O3 and a molecular weight of 298.21 g/mol. Its IUPAC name is methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
PubChem CID134634458
Molecular FormulaC12H11F5O3
Molecular Weight298.21 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1c(OC(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H11F5O3/c1-19-10(18)6-5-7-8(12(15,16)17)3-2-4-9(7)20-11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyXDBXOTMVUFUCQD-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloropropyl)-1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 118819842
methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
methyl 3-[3-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634568
methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
CID 134649355
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
methyl 3-[2-(trifluoromethyl)phenoxy]butanoate
CID 43536036
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one
CID 118830051
2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
CID 157436730

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate (CID 134634458) is methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1c(OC(F)F)cccc1C(F)(F)F.
What is the InChIKey of methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XDBXOTMVUFUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O3/c1-19-10(18)6-5-7-8(12(15,16)17)3-2-4-9(7)20-11(13)14/h2-4,11H,5-6H2,1H3.
What are the key properties of methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate?
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate has a molecular weight of 298.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 134634458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).