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

C9H14F3NO2 — CID 77005976

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
SMILESCCN(CC(C)=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-3-13(6-9(10,11)12)5-7(2)4-8(14)15/h4H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyOUJZJLAUCCJRCT-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.90
Rot. Bonds5

About 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid

4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid (PubChem CID 77005976) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
PubChem CID77005976
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
SMILESCCN(CC(C)=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-3-13(6-9(10,11)12)5-7(2)4-8(14)15/h4H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyOUJZJLAUCCJRCT-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.90
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 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid (CID 77005976) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid is CCN(CC(C)=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is OUJZJLAUCCJRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-3-13(6-9(10,11)12)5-7(2)4-8(14)15/h4H,3,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid?
4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 225.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).