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

C12H13F3N2O2 — CID 2774309

IUPACethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)C=C(N)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c1-2-19-11(18)7-10(16)17-9-5-3-4-8(6-9)12(13,14)15/h3-7,17H,2,16H2,1H3
InChIKeyTWUGCMLWCQITEC-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.48
Rot. Bonds4

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

ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 2774309) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID2774309
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Nameethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)C=C(N)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c1-2-19-11(18)7-10(16)17-9-5-3-4-8(6-9)12(13,14)15/h3-7,17H,2,16H2,1H3
InChIKeyTWUGCMLWCQITEC-UHFFFAOYSA-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-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202573
ethyl (1R,2R,3R)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202571
ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
CID 108956085
propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 58922520
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
ethyl 2-[[3-(trifluoromethyl)phenyl]carbamoyl]diazinane-1-carboxylate
CID 12721841
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833567
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate (CID 2774309) is ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate is CCOC(=O)C=C(N)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is TWUGCMLWCQITEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-2-19-11(18)7-10(16)17-9-5-3-4-8(6-9)12(13,14)15/h3-7,17H,2,16H2,1H3.
What are the key properties of ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate?
ethyl 3-amino-3-[3-(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 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 2774309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).