2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H17F3N2O3 — CID 79258583

IUPAC2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCN(CC=C)C(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-3-5-17(6-4-2)10(18)7-16(8-11(19)20)9-12(13,14)15/h3-4H,1-2,5-9H2,(H,19,20)
InChIKeyTXOUTAVCYHABOX-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.14
Rot. Bonds9

About 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258583) 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]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258583
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCN(CC=C)C(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-3-5-17(6-4-2)10(18)7-16(8-11(19)20)9-12(13,14)15/h3-4H,1-2,5-9H2,(H,19,20)
InChIKeyTXOUTAVCYHABOX-UHFFFAOYSA-N
XLogP1.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.14
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[bis(prop-2-enyl)amino]phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 20211503
2-[Prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79260763
n-Allyl-n-(2,2,2-trifluoroacetyl)glycine
CID 79263032
2-[2,2-Difluoroethyl(prop-2-enoyl)amino]acetic acid
CID 135165294
2-[[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257866
2-[Bis(prop-2-enyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258449
2-[[2-Oxo-2-(prop-2-enylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258860
2-[Prop-2-enyl(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 79262796
2-[Prop-2-enyl(4,4,4-trifluorobutanoyl)amino]acetic acid
CID 79263559
2-[Prop-2-enyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]acetic acid
CID 79264796
2-[Prop-2-enyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetic acid
CID 79270836
2-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-prop-2-enylamino]acetic acid
CID 79275747

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258583) is 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is C=CCN(CC=C)C(=O)CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is TXOUTAVCYHABOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-3-5-17(6-4-2)10(18)7-16(8-11(19)20)9-12(13,14)15/h3-4H,1-2,5-9H2,(H,19,20).
What are the key properties of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 294.27 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 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]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).