3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid

C7H10F3NO3 — CID 103261634

IUPAC3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNOCC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-5(2-6(12)13)3-11-14-4-7(8,9)10/h2,11H,3-4H2,1H3,(H,12,13)
InChIKeyDSNDXQAPMDPIPK-UHFFFAOYSA-N
MW213.15 g/mol
LogP1.10
Rot. Bonds5

About 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid

3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid (PubChem CID 103261634) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
PubChem CID103261634
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNOCC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-5(2-6(12)13)3-11-14-4-7(8,9)10/h2,11H,3-4H2,1H3,(H,12,13)
InChIKeyDSNDXQAPMDPIPK-UHFFFAOYSA-N
XLogP1.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 51.10
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261616
(E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261632
4-(Methoxyamino)-3-methylbut-2-enoic acid
CID 103254309
(Z)-4-(ethoxyamino)-2-methylbut-2-enoic acid
CID 103254484
4-(Ethoxyamino)-3-methylbut-2-enoic acid
CID 103254499
3-Methyl-4-(2-methylpropoxyamino)but-2-enoic acid
CID 103261577
4-(Hydroxyamino)-3-methylbut-2-enoic acid
CID 103282676
(E)-4-(hydroxyamino)-3-methylbut-2-enoic acid
CID 133628085

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid (CID 103261634) is 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid is CC(=CC(=O)O)CNOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The InChIKey is DSNDXQAPMDPIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-5(2-6(12)13)3-11-14-4-7(8,9)10/h2,11H,3-4H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid has a molecular weight of 213.15 g/mol, XLogP of 1.10, 5 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-trifluoroethoxyamino)but-2-enoic acid is sourced from PubChem (CID 103261634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).