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

C12H12F2N2O3 — CID 134658208

IUPACmethyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(CN)cc(C#N)c1OC(F)F
InChIInChI=1S/C12H12F2N2O3/c1-18-10(17)4-8-2-7(5-15)3-9(6-16)11(8)19-12(13)14/h2-3,12H,4-5,15H2,1H3
InChIKeyHKRZESQNAUTVBU-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.33
Rot. Bonds5

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

methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate (PubChem CID 134658208) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate
PubChem CID134658208
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Namemethyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(CN)cc(C#N)c1OC(F)F
InChIInChI=1S/C12H12F2N2O3/c1-18-10(17)4-8-2-7(5-15)3-9(6-16)11(8)19-12(13)14/h2-3,12H,4-5,15H2,1H3
InChIKeyHKRZESQNAUTVBU-UHFFFAOYSA-N
XLogP1.33
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]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

methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
methyl 2-[4-(aminomethyl)-2-cyano-6-methylphenyl]acetate
CID 134635179
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
2-[3-(chloromethyl)-5-cyano-4-(difluoromethoxy)phenyl]acetic acid
CID 134626534
methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate
CID 134658290
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate
CID 134613383
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
CID 134650203
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
CID 134635055

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate (CID 134658208) is methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate is COC(=O)Cc1cc(CN)cc(C#N)c1OC(F)F.
What is the InChIKey of methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate?
The InChIKey is HKRZESQNAUTVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-18-10(17)4-8-2-7(5-15)3-9(6-16)11(8)19-12(13)14/h2-3,12H,4-5,15H2,1H3.
What are the key properties of methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate?
methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate has a molecular weight of 270.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134658208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).