ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate

C14H13F3N2O2 — CID 80546389

IUPACethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/CNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-2-21-13(20)4-3-7-19-11-6-5-10(9-18)12(8-11)14(15,16)17/h3-6,8,19H,2,7H2,1H3/b4-3+
InChIKeySQGDZAMGXNMRNV-ONEGZZNKSA-N
MW298.26 g/mol
LogP3.11
Rot. Bonds5

About ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate

ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 80546389) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID80546389
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Nameethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/CNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-2-21-13(20)4-3-7-19-11-6-5-10(9-18)12(8-11)14(15,16)17/h3-6,8,19H,2,7H2,1H3/b4-3+
InChIKeySQGDZAMGXNMRNV-ONEGZZNKSA-N
XLogP3.11
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
CID 81259427
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate (CID 80546389) is ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate is CCOC(=O)/C=C/CNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is SQGDZAMGXNMRNV-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-2-21-13(20)4-3-7-19-11-6-5-10(9-18)12(8-11)14(15,16)17/h3-6,8,19H,2,7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate?
ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 298.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 80546389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).