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

C8H12F3NO2 — CID 79897305

IUPAC3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
SMILESCCCN(C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-2-4-12(5-3-7(13)14)6-8(9,10)11/h3,5H,2,4,6H2,1H3,(H,13,14)
InChIKeyZWELLAVKEZQEBJ-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.86
Rot. Bonds5

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

3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid (PubChem CID 79897305) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
PubChem CID79897305
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
SMILESCCCN(C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-2-4-12(5-3-7(13)14)6-8(9,10)11/h3,5H,2,4,6H2,1H3,(H,13,14)
InChIKeyZWELLAVKEZQEBJ-UHFFFAOYSA-N
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid (CID 79897305) is 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid is CCCN(C=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
The InChIKey is ZWELLAVKEZQEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-2-4-12(5-3-7(13)14)6-8(9,10)11/h3,5H,2,4,6H2,1H3,(H,13,14).
What are the key properties of 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid?
3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79897305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).