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

C13H13F2NO3 — CID 134613957

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

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

methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate (PubChem CID 134613957) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
PubChem CID134613957
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
SMILESCCc1cc(OC(F)F)cc(CC(=O)OC)c1C#N
InChIInChI=1S/C13H13F2NO3/c1-3-8-4-10(19-13(14)15)5-9(11(8)7-16)6-12(17)18-2/h4-5,13H,3,6H2,1-2H3
InChIKeyQVVRWCUWAVCAIB-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

ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550
methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
CID 134613527
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653764
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
CID 118996135
methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017399
ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
CID 134635055
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
methyl 2-[2-(bromomethyl)-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171017767
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate?
The IUPAC name of methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate (CID 134613957) is methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate?
The canonical SMILES for methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate is CCc1cc(OC(F)F)cc(CC(=O)OC)c1C#N.
What is the InChIKey of methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate?
The InChIKey is QVVRWCUWAVCAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-3-8-4-10(19-13(14)15)5-9(11(8)7-16)6-12(17)18-2/h4-5,13H,3,6H2,1-2H3.
What are the key properties of methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate?
methyl 2-[2-cyano-5-(difluoromethoxy)-3-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-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate is sourced from PubChem (CID 134613957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).