3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid

C13H11F4NO3 — CID 79791686

IUPAC3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
SMILESCC(NC(=O)C=Cc1ccc(F)cc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H11F4NO3/c1-12(11(20)21,13(15,16)17)18-10(19)7-4-8-2-5-9(14)6-3-8/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeySLMMPLDQGLNHGX-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.36
Rot. Bonds4

About 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid (PubChem CID 79791686) has the molecular formula C13H11F4NO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
PubChem CID79791686
Molecular FormulaC13H11F4NO3
Molecular Weight305.23 g/mol
Exact Mass305.07
IUPAC Name3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
SMILESCC(NC(=O)C=Cc1ccc(F)cc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H11F4NO3/c1-12(11(20)21,13(15,16)17)18-10(19)7-4-8-2-5-9(14)6-3-8/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeySLMMPLDQGLNHGX-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.36
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

3,3,3-trifluoro-2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 79791491
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 76988226
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890819
1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9425511
3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid
CID 79796159
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
CID 77061171
[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 9084038
3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid
CID 115344389
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid (CID 79791686) is 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid is CC(NC(=O)C=Cc1ccc(F)cc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid?
The InChIKey is SLMMPLDQGLNHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO3/c1-12(11(20)21,13(15,16)17)18-10(19)7-4-8-2-5-9(14)6-3-8/h2-7H,1H3,(H,18,19)(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid has a molecular weight of 305.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79791686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).