4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid

C12H10F3NO3 — CID 176896027

IUPAC4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid
SMILESC=CC(=O)Nc1c(C(=O)O)ccc(C)c1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-8(17)16-10-7(11(18)19)5-4-6(2)9(10)12(13,14)15/h3-5H,1H2,2H3,(H,16,17)(H,18,19)
InChIKeyUEKCCIVMZJYANJ-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.84
Rot. Bonds3

About 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid

4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid (PubChem CID 176896027) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid
PubChem CID176896027
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid
SMILESC=CC(=O)Nc1c(C(=O)O)ccc(C)c1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-8(17)16-10-7(11(18)19)5-4-6(2)9(10)12(13,14)15/h3-5H,1H2,2H3,(H,16,17)(H,18,19)
InChIKeyUEKCCIVMZJYANJ-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid (CID 176896027) is 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid is C=CC(=O)Nc1c(C(=O)O)ccc(C)c1C(F)(F)F.
What is the InChIKey of 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid?
The InChIKey is UEKCCIVMZJYANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-3-8(17)16-10-7(11(18)19)5-4-6(2)9(10)12(13,14)15/h3-5H,1H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid?
4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid has a molecular weight of 273.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 176896027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).