ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate

C12H10F3NO3 — CID 134653787

IUPACethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(OC(F)F)cc1F
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)4-7-3-8(6-16)10(5-9(7)13)19-12(14)15/h3,5,12H,2,4H2,1H3
InChIKeyVREKEKHVRGLVMD-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.40
Rot. Bonds5

About ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate

ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate (PubChem CID 134653787) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
PubChem CID134653787
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(OC(F)F)cc1F
InChIInChI=1S/C12H10F3NO3/c1-2-18-11(17)4-7-3-8(6-16)10(5-9(7)13)19-12(14)15/h3,5,12H,2,4H2,1H3
InChIKeyVREKEKHVRGLVMD-UHFFFAOYSA-N
XLogP2.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595
ethyl 2-(5-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134655699
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-[4-chloro-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171004298
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate (CID 134653787) is ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate is CCOC(=O)Cc1cc(C#N)c(OC(F)F)cc1F.
What is the InChIKey of ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate?
The InChIKey is VREKEKHVRGLVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-18-11(17)4-7-3-8(6-16)10(5-9(7)13)19-12(14)15/h3,5,12H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate?
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate has a molecular weight of 273.21 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate is sourced from PubChem (CID 134653787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).