ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate

C19H16F3NO3 — CID 3386200

IUPACethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H16F3NO3/c1-2-26-18(25)14-7-9-16(10-8-14)23-17(24)11-6-13-4-3-5-15(12-13)19(20,21)22/h3-12H,2H2,1H3,(H,23,24)
InChIKeyFITBLQVKFYPSLY-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.53
Rot. Bonds5

About ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate

ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate (PubChem CID 3386200) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
PubChem CID3386200
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Nameethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H16F3NO3/c1-2-26-18(25)14-7-9-16(10-8-14)23-17(24)11-6-13-4-3-5-15(12-13)19(20,21)22/h3-12H,2H2,1H3,(H,23,24)
InChIKeyFITBLQVKFYPSLY-UHFFFAOYSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 18809015
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
N-(2-methoxyphenyl)-4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 2349234
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 7927008
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74440295
ethyl 4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]thiophene-3-carboxylate
CID 4153659
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate (CID 3386200) is ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate?
The InChIKey is FITBLQVKFYPSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-2-26-18(25)14-7-9-16(10-8-14)23-17(24)11-6-13-4-3-5-15(12-13)19(20,21)22/h3-12H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate?
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate has a molecular weight of 363.34 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate is sourced from PubChem (CID 3386200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).