2-benzamido-2-(trifluoromethyl)pent-4-enoic acid

C13H12F3NO3 — CID 14162974

IUPAC2-benzamido-2-(trifluoromethyl)pent-4-enoic acid
SMILESC=CCC(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-2-8-12(11(19)20,13(14,15)16)17-10(18)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,17,18)(H,19,20)
InChIKeySOJFBSQDLNOMJN-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.38
Rot. Bonds5

About 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid

2-benzamido-2-(trifluoromethyl)pent-4-enoic acid (PubChem CID 14162974) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-benzamido-2-(trifluoromethyl)pent-4-enoic acid
PubChem CID14162974
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-benzamido-2-(trifluoromethyl)pent-4-enoic acid
SMILESC=CCC(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-2-8-12(11(19)20,13(14,15)16)17-10(18)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,17,18)(H,19,20)
InChIKeySOJFBSQDLNOMJN-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid?
The IUPAC name of 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid (CID 14162974) is 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid.
What is the SMILES notation for 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid?
The canonical SMILES for 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid is C=CCC(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid?
The InChIKey is SOJFBSQDLNOMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-8-12(11(19)20,13(14,15)16)17-10(18)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,17,18)(H,19,20).
What are the key properties of 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid?
2-benzamido-2-(trifluoromethyl)pent-4-enoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-(trifluoromethyl)pent-4-enoic acid is sourced from PubChem (CID 14162974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).