3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid

C7H10F3NO2 — CID 79896869

IUPAC3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
SMILESCCN(C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-2-11(4-3-6(12)13)5-7(8,9)10/h3-4H,2,5H2,1H3,(H,12,13)
InChIKeyBQGVGOAUFFXIBT-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.47
Rot. Bonds4

About 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid

3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid (PubChem CID 79896869) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
PubChem CID79896869
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
SMILESCCN(C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-2-11(4-3-6(12)13)5-7(8,9)10/h3-4H,2,5H2,1H3,(H,12,13)
InChIKeyBQGVGOAUFFXIBT-UHFFFAOYSA-N
XLogP1.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate
CID 79896870
3-(dipropylamino)prop-2-enoic acid
CID 79889518
3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid
CID 79896863
(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 54875345
3-[bis(hex-2-enyl)amino]prop-2-enoic acid
CID 87504568
3-[bis(2-methylpropyl)amino]prop-2-enoic acid
CID 79896068
3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid
CID 79896768
acetic acid;N,N-diethylformamide
CID 172752961
3-(diethylamino)-N-ethyl-N-methylprop-2-enamide
CID 174919518
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid (CID 79896869) is 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid is CCN(C=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The InChIKey is BQGVGOAUFFXIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-2-11(4-3-6(12)13)5-7(8,9)10/h3-4H,2,5H2,1H3,(H,12,13).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79896869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).