N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid

C9H12F6N2O3 — CID 19974025

IUPACN-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid
SMILESC=CCN(CCN)C(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O.C2HF3O2/c1-2-4-12(5-3-11)6(13)7(8,9)10;3-2(4,5)1(6)7/h2H,1,3-5,11H2;(H,6,7)
InChIKeyWRCGWSPBSRJPCI-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.16
Rot. Bonds4

About N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 19974025) has the molecular formula C9H12F6N2O3 and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid
PubChem CID19974025
Molecular FormulaC9H12F6N2O3
Molecular Weight310.19 g/mol
Exact Mass310.08
IUPAC NameN-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid
SMILESC=CCN(CCN)C(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O.C2HF3O2/c1-2-4-12(5-3-11)6(13)7(8,9)10;3-2(4,5)1(6)7/h2H,1,3-5,11H2;(H,6,7)
InChIKeyWRCGWSPBSRJPCI-UHFFFAOYSA-N
XLogP1.16
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.16
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 N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid (CID 19974025) is N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid is C=CCN(CCN)C(=O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WRCGWSPBSRJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O.C2HF3O2/c1-2-4-12(5-3-11)6(13)7(8,9)10;3-2(4,5)1(6)7/h2H,1,3-5,11H2;(H,6,7).
What are the key properties of N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 310.19 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19974025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).