methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate

C14H8F2N4O2 — CID 168609742

IUPACmethyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(C#N)=C(C#N)C#N)c(F)c1F
InChIInChI=1S/C14H8F2N4O2/c1-22-12(21)4-8-2-3-10(14(16)13(8)15)20-11(7-19)9(5-17)6-18/h2-3,20H,4H2,1H3
InChIKeyYGOSJMNYVSMPFM-UHFFFAOYSA-N
MW302.24 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate

methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate (PubChem CID 168609742) has the molecular formula C14H8F2N4O2 and a molecular weight of 302.24 g/mol. Its IUPAC name is methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate
PubChem CID168609742
Molecular FormulaC14H8F2N4O2
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Namemethyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(C#N)=C(C#N)C#N)c(F)c1F
InChIInChI=1S/C14H8F2N4O2/c1-22-12(21)4-8-2-3-10(14(16)13(8)15)20-11(7-19)9(5-17)6-18/h2-3,20H,4H2,1H3
InChIKeyYGOSJMNYVSMPFM-UHFFFAOYSA-N
XLogP1.92
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168608938
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
CID 168609856
methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
CID 168607787
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168610310
2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607608
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate?
The IUPAC name of methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate (CID 168609742) is methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(C#N)=C(C#N)C#N)c(F)c1F.
What is the InChIKey of methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate?
The InChIKey is YGOSJMNYVSMPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4O2/c1-22-12(21)4-8-2-3-10(14(16)13(8)15)20-11(7-19)9(5-17)6-18/h2-3,20H,4H2,1H3.
What are the key properties of methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate?
methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate has a molecular weight of 302.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate is sourced from PubChem (CID 168609742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).