2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid

C13H6F2N4O2 — CID 168608938

IUPAC2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(CC(=O)O)c(F)c1F
InChIInChI=1S/C13H6F2N4O2/c14-12-7(3-11(20)21)1-2-9(13(12)15)19-10(6-18)8(4-16)5-17/h1-2,19H,3H2,(H,20,21)
InChIKeyNTDNIIQVKAFXSR-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.83
Rot. Bonds4

About 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid

2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid (PubChem CID 168608938) has the molecular formula C13H6F2N4O2 and a molecular weight of 288.21 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
PubChem CID168608938
Molecular FormulaC13H6F2N4O2
Molecular Weight288.21 g/mol
Exact Mass288.05
IUPAC Name2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(CC(=O)O)c(F)c1F
InChIInChI=1S/C13H6F2N4O2/c14-12-7(3-11(20)21)1-2-9(13(12)15)19-10(6-18)8(4-16)5-17/h1-2,19H,3H2,(H,20,21)
InChIKeyNTDNIIQVKAFXSR-UHFFFAOYSA-N
XLogP1.83
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate
CID 168609742
2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168610054
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
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-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610432
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
CID 168609856
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid?
The IUPAC name of 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid (CID 168608938) is 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid is N#CC(C#N)=C(C#N)Nc1ccc(CC(=O)O)c(F)c1F.
What is the InChIKey of 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid?
The InChIKey is NTDNIIQVKAFXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2N4O2/c14-12-7(3-11(20)21)1-2-9(13(12)15)19-10(6-18)8(4-16)5-17/h1-2,19H,3H2,(H,20,21).
What are the key properties of 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid?
2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid has a molecular weight of 288.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid is sourced from PubChem (CID 168608938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).