3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid

C9H14F3NO3 — CID 103251702

IUPAC3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-7(4-8(14)15)5-13-2-3-16-6-9(10,11)12/h4,13H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyFADNFVYWUVAJDO-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.19
Rot. Bonds7

About 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid

3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid (PubChem CID 103251702) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
PubChem CID103251702
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-7(4-8(14)15)5-13-2-3-16-6-9(10,11)12/h4,13H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyFADNFVYWUVAJDO-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
CID 103246877
3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261634
2-(2-methoxyethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 79281292
N-cyclopropyl-N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]acetamide
CID 63828584
(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
CID 103266314
2-(2-methylprop-2-enoxy)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 114467774
4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
CID 106248300
4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103262424
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
acetic acid;2-[2-[2-[2-(carboxymethylamino)ethoxy]ethoxy]ethylamino]acetic acid
CID 53400535
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106429888

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid (CID 103251702) is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid is CC(=CC(=O)O)CNCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The InChIKey is FADNFVYWUVAJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-7(4-8(14)15)5-13-2-3-16-6-9(10,11)12/h4,13H,2-3,5-6H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103251702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).