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

C11H10F2N2O3 — CID 171024348

IUPACmethyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)cc(OC(F)F)c1N
InChIInChI=1S/C11H10F2N2O3/c1-17-9(16)4-7-2-6(5-14)3-8(10(7)15)18-11(12)13/h2-3,11H,4,15H2,1H3
InChIKeyLAIHVKHNFVJYTP-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.46
Rot. Bonds4

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

methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate (PubChem CID 171024348) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate
PubChem CID171024348
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Namemethyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)cc(OC(F)F)c1N
InChIInChI=1S/C11H10F2N2O3/c1-17-9(16)4-7-2-6(5-14)3-8(10(7)15)18-11(12)13/h2-3,11H,4,15H2,1H3
InChIKeyLAIHVKHNFVJYTP-UHFFFAOYSA-N
XLogP1.46
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
CID 171022441
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
CID 134613527
ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
2-amino-4-cyano-6-(difluoromethoxy)benzoic acid
CID 171022488
2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoic acid
CID 134619945
methyl 5-cyano-3-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646334
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate
CID 134634854
methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134634307
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate (CID 171024348) is methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate is COC(=O)Cc1cc(C#N)cc(OC(F)F)c1N.
What is the InChIKey of methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate?
The InChIKey is LAIHVKHNFVJYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c1-17-9(16)4-7-2-6(5-14)3-8(10(7)15)18-11(12)13/h2-3,11H,4,15H2,1H3.
What are the key properties of methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate?
methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate has a molecular weight of 256.21 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 171024348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).