3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

C12H10F3NO3 — CID 86246603

IUPAC3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)CNC(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-7-9(10(17)18)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)(H,17,18)
InChIKeyXHOQAWIPEACANY-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.83
Rot. Bonds4

About 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (PubChem CID 86246603) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
PubChem CID86246603
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)CNC(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-7-9(10(17)18)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)(H,17,18)
InChIKeyXHOQAWIPEACANY-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 87209611
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzene
CID 640491
3-phenyl-N-(2,2,2-trifluoroacetyl)prop-2-enamide
CID 57300906
2,2,2-trifluoro-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 141369710
(Z)-4-phenyl-3-(trifluoromethyl)but-3-enamide
CID 71195629
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
[(E)-2-phenylbut-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 53355401
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (CID 86246603) is 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is O=C(O)C(=Cc1ccccc1)CNC(=O)C(F)(F)F.
What is the InChIKey of 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The InChIKey is XHOQAWIPEACANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-7-9(10(17)18)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)(H,17,18).
What are the key properties of 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid has a molecular weight of 273.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 86246603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).