2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid

C13H11F3N2O2 — CID 79265026

IUPAC2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
SMILESC=CCN(CC(=O)O)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H11F3N2O2/c1-2-5-18(8-12(19)20)11-4-3-10(13(14,15)16)6-9(11)7-17/h2-4,6H,1,5,8H2,(H,19,20)
InChIKeyPIYCCOCULPRLHO-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid

2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid (PubChem CID 79265026) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
PubChem CID79265026
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
SMILESC=CCN(CC(=O)O)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H11F3N2O2/c1-2-5-18(8-12(19)20)11-4-3-10(13(14,15)16)6-9(11)7-17/h2-4,6H,1,5,8H2,(H,19,20)
InChIKeyPIYCCOCULPRLHO-UHFFFAOYSA-N
XLogP2.65
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331101
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid
CID 79263128
2-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]acetamide
CID 43374255
2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79258655
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile
CID 79379079
2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
CID 107285592
2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79261997
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430
5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
CID 115744685
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid (CID 79265026) is 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid is C=CCN(CC(=O)O)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid?
The InChIKey is PIYCCOCULPRLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-2-5-18(8-12(19)20)11-4-3-10(13(14,15)16)6-9(11)7-17/h2-4,6H,1,5,8H2,(H,19,20).
What are the key properties of 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid?
2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid has a molecular weight of 284.24 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 79265026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).