ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate

C12H13F3N2O2 — CID 98117569

IUPACethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C=C(\N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-2-19-11(18)7-10(16)17-9-5-3-8(4-6-9)12(13,14)15/h3-7,17H,2,16H2,1H3/b10-7+
InChIKeyQFDFCRLLDSIVSG-JXMROGBWSA-N
MW274.24 g/mol
LogP2.48
Rot. Bonds4

About ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate

ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 98117569) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID98117569
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Nameethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C=C(\N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-2-19-11(18)7-10(16)17-9-5-3-8(4-6-9)12(13,14)15/h3-7,17H,2,16H2,1H3/b10-7+
InChIKeyQFDFCRLLDSIVSG-JXMROGBWSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 4439635
5J-040
CID 2806377
Alanine, N-((alpha,alpha,alpha-trifluoro-p-tolyl)carbamoyl)-2-methyl-, methyl ester
CID 3054226
2,2,2-trifluoroethyl N-(4-methylphenyl)carbamate
CID 8891630
6-methyl-4-(4-toluidino)-5,6-dihydro-2H-pyran-2-one
CID 4218599
ethyl (E)-2-cyano-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11553167
ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11582161
Ethyl 4,4,4-trifluoro-3-(phenylamino)but-2-enoate
CID 15150442
3-Anilino-4,4,4-trifluoro-2-butenoic acid ethyl ester
CID 21594334
ethyl (E)-4,4,4-trifluoro-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 58922492
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
CID 102036367
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate (CID 98117569) is ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate is CCOC(=O)/C=C(\N)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is QFDFCRLLDSIVSG-JXMROGBWSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-2-19-11(18)7-10(16)17-9-5-3-8(4-6-9)12(13,14)15/h3-7,17H,2,16H2,1H3/b10-7+.
What are the key properties of ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 274.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 98117569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).