2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid

C13H14F3NO3 — CID 57270717

IUPAC2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
SMILESC=C(NOCCCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-9(12(18)19)17-20-7-3-5-10-4-2-6-11(8-10)13(14,15)16/h2,4,6,8,17H,1,3,5,7H2,(H,18,19)
InChIKeySEFDFPMUWINELE-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.76
Rot. Bonds7

About 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid

2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid (PubChem CID 57270717) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
PubChem CID57270717
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
SMILESC=C(NOCCCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-9(12(18)19)17-20-7-3-5-10-4-2-6-11(8-10)13(14,15)16/h2,4,6,8,17H,1,3,5,7H2,(H,18,19)
InChIKeySEFDFPMUWINELE-UHFFFAOYSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.76
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-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
3-Fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56634144
2-[3-[3-(Trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
3-Fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56993438
3-Fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
CID 57006862
3-Fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
CID 57228540
[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
CID 143149453
5-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 176142591
(E)-2-amino-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 104830887
(2Z,4Z)-6-(4-fluorophenyl)-2-(hydroxyamino)hexa-2,4-dienoic acid
CID 143149454
2-Nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid
CID 150141740
2-[3-(3-Methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56609208

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid (CID 57270717) is 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid is C=C(NOCCCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid?
The InChIKey is SEFDFPMUWINELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-9(12(18)19)17-20-7-3-5-10-4-2-6-11(8-10)13(14,15)16/h2,4,6,8,17H,1,3,5,7H2,(H,18,19).
What are the key properties of 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid?
2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid is sourced from PubChem (CID 57270717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).