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

C13H13F2NO2 — CID 134613383

IUPACmethyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate
SMILESCCc1cc(C(F)F)c(C#N)cc1CC(=O)OC
InChIInChI=1S/C13H13F2NO2/c1-3-8-5-11(13(14)15)10(7-16)4-9(8)6-12(17)18-2/h4-5,13H,3,6H2,1-2H3
InChIKeyPQMKCCRLNNTNCF-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.77
Rot. Bonds4

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

methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate (PubChem CID 134613383) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate
PubChem CID134613383
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Namemethyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate
SMILESCCc1cc(C(F)F)c(C#N)cc1CC(=O)OC
InChIInChI=1S/C13H13F2NO2/c1-3-8-5-11(13(14)15)10(7-16)4-9(8)6-12(17)18-2/h4-5,13H,3,6H2,1-2H3
InChIKeyPQMKCCRLNNTNCF-UHFFFAOYSA-N
XLogP2.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
methyl 2-[5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 133097673
methyl 2-[6-chloro-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134685308
methyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134675477
methyl 2-[3-cyano-5-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 134684975
methyl 2-[5-cyano-3-(difluoromethyl)-6-iodo-2-pyridinyl]acetate
CID 134674373
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
methyl 2-[2-(chloromethyl)-5-cyano-4-fluorophenyl]acetate
CID 131413132
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
5-cyano-4-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate?
The IUPAC name of methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate (CID 134613383) is methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate.
What is the SMILES notation for methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate?
The canonical SMILES for methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate is CCc1cc(C(F)F)c(C#N)cc1CC(=O)OC.
What is the InChIKey of methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate?
The InChIKey is PQMKCCRLNNTNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-3-8-5-11(13(14)15)10(7-16)4-9(8)6-12(17)18-2/h4-5,13H,3,6H2,1-2H3.
What are the key properties of methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate?
methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate has a molecular weight of 253.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate is sourced from PubChem (CID 134613383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).