ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid

C8H11F3N2O4 — CID 139023956

IUPACethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC(N)C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N2O2.C2HF3O2/c1-2-10-6(9)3-5(8)4-7;3-2(4,5)1(6)7/h5H,2-3,8H2,1H3;(H,6,7)
InChIKeyQNAOFTLSLBDPKY-UHFFFAOYSA-N
MW256.18 g/mol
LogP0.42
Rot. Bonds3

About ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid

ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 139023956) has the molecular formula C8H11F3N2O4 and a molecular weight of 256.18 g/mol. Its IUPAC name is ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid
PubChem CID139023956
Molecular FormulaC8H11F3N2O4
Molecular Weight256.18 g/mol
Exact Mass256.07
IUPAC Nameethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC(N)C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N2O2.C2HF3O2/c1-2-10-6(9)3-5(8)4-7;3-2(4,5)1(6)7/h5H,2-3,8H2,1H3;(H,6,7)
InChIKeyQNAOFTLSLBDPKY-UHFFFAOYSA-N
XLogP0.42
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 172727391
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
CID 173127305
acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
CID 174629924
ethyl 3-cyano-4-oxopentanoate
CID 166446729
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl (3R)-3-cyanohexanoate
CID 129391759
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid (CID 139023956) is ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid is CCOC(=O)CC(N)C#N.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is QNAOFTLSLBDPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2.C2HF3O2/c1-2-10-6(9)3-5(8)4-7;3-2(4,5)1(6)7/h5H,2-3,8H2,1H3;(H,6,7).
What are the key properties of ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid?
ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 256.18 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139023956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).