2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid

C14H14F3NO3 — CID 14578780

IUPAC2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid
SMILESC=CC(C)C(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-9(2)13(12(20)21,14(15,16)17)18-11(19)10-7-5-4-6-8-10/h3-9H,1H2,2H3,(H,18,19)(H,20,21)
InChIKeyXCQFTGYRBPVLDS-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.62
Rot. Bonds5

About 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid

2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid (PubChem CID 14578780) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid
PubChem CID14578780
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid
SMILESC=CC(C)C(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-9(2)13(12(20)21,14(15,16)17)18-11(19)10-7-5-4-6-8-10/h3-9H,1H2,2H3,(H,18,19)(H,20,21)
InChIKeyXCQFTGYRBPVLDS-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.62
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-3-methyl-2-(trifluoromethyl)pent-4-enoic acid?
The IUPAC name of 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid (CID 14578780) is 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid.
What is the SMILES notation for 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid?
The canonical SMILES for 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid is C=CC(C)C(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid?
The InChIKey is XCQFTGYRBPVLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-9(2)13(12(20)21,14(15,16)17)18-11(19)10-7-5-4-6-8-10/h3-9H,1H2,2H3,(H,18,19)(H,20,21).
What are the key properties of 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid?
2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-methyl-2-(trifluoromethyl)pent-4-enoic acid is sourced from PubChem (CID 14578780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).