2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H17F3N2O3 — CID 79790556

IUPAC2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC=CCN(CC=C)C(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-4-6-17(7-5-2)9(18)8-16-11(3,10(19)20)12(13,14)15/h4-5,16H,1-2,6-8H2,3H3,(H,19,20)
InChIKeyAPNAOSVXIADUPN-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.18
Rot. Bonds8

About 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790556) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790556
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC=CCN(CC=C)C(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-4-6-17(7-5-2)9(18)8-16-11(3,10(19)20)12(13,14)15/h4-5,16H,1-2,6-8H2,3H3,(H,19,20)
InChIKeyAPNAOSVXIADUPN-UHFFFAOYSA-N
XLogP1.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790556) is 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is C=CCN(CC=C)C(=O)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is APNAOSVXIADUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-4-6-17(7-5-2)9(18)8-16-11(3,10(19)20)12(13,14)15/h4-5,16H,1-2,6-8H2,3H3,(H,19,20).
What are the key properties of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 294.27 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).