ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate

C13H13F3N2O4 — CID 16663759

IUPACethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C(\NCc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c1-2-22-12(19)7-11(13(14,15)16)17-8-9-3-5-10(6-4-9)18(20)21/h3-7,17H,2,8H2,1H3/b11-7-
InChIKeyYHLNZMQJEPSTTA-XFFZJAGNSA-N
MW318.25 g/mol
LogP2.69
Rot. Bonds6

About ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate (PubChem CID 16663759) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate
PubChem CID16663759
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C(\NCc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c1-2-22-12(19)7-11(13(14,15)16)17-8-9-3-5-10(6-4-9)18(20)21/h3-7,17H,2,8H2,1H3/b11-7-
InChIKeyYHLNZMQJEPSTTA-XFFZJAGNSA-N
XLogP2.69
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate (CID 16663759) is ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate is CCOC(=O)/C=C(\NCc1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate?
The InChIKey is YHLNZMQJEPSTTA-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-2-22-12(19)7-11(13(14,15)16)17-8-9-3-5-10(6-4-9)18(20)21/h3-7,17H,2,8H2,1H3/b11-7-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate has a molecular weight of 318.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-[(4-nitrophenyl)methylamino]but-2-enoate is sourced from PubChem (CID 16663759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).