methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate

C13H13F2NO3 — CID 134613527

IUPACmethyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
SMILESCCc1cc(CC(=O)OC)cc(OC(F)F)c1C#N
InChIInChI=1S/C13H13F2NO3/c1-3-9-4-8(6-12(17)18-2)5-11(10(9)7-16)19-13(14)15/h4-5,13H,3,6H2,1-2H3
InChIKeyHBTFZWBCHWQHNX-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.44
Rot. Bonds5

About methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate

methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate (PubChem CID 134613527) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
PubChem CID134613527
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
SMILESCCc1cc(CC(=O)OC)cc(OC(F)F)c1C#N
InChIInChI=1S/C13H13F2NO3/c1-3-9-4-8(6-12(17)18-2)5-11(10(9)7-16)19-13(14)15/h4-5,13H,3,6H2,1-2H3
InChIKeyHBTFZWBCHWQHNX-UHFFFAOYSA-N
XLogP2.44
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
methyl 2-[4-bromo-3-(difluoromethoxy)-5-methylphenyl]acetate
CID 171014004
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134634307
methyl 2-[5-(chloromethyl)-3-(difluoromethoxy)-2-methylphenyl]acetate
CID 171019175
methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate
CID 171024348
methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
CID 134635055
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate
CID 134613663
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010
methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134658208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate?
The IUPAC name of methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate (CID 134613527) is methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate.
What is the SMILES notation for methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate?
The canonical SMILES for methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate is CCc1cc(CC(=O)OC)cc(OC(F)F)c1C#N.
What is the InChIKey of methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate?
The InChIKey is HBTFZWBCHWQHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-3-9-4-8(6-12(17)18-2)5-11(10(9)7-16)19-13(14)15/h4-5,13H,3,6H2,1-2H3.
What are the key properties of methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate?
methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate has a molecular weight of 269.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate is sourced from PubChem (CID 134613527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).