ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate

C15H17F4NO3 — CID 141221444

IUPACethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate
SMILESCCCOc1ccc(F)cc1NC(=CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F4NO3/c1-3-7-23-12-6-5-10(16)8-11(12)20-13(15(17,18)19)9-14(21)22-4-2/h5-6,8-9,20H,3-4,7H2,1-2H3
InChIKeyAGEVFQCNPZQUDN-UHFFFAOYSA-N
MW335.30 g/mol
LogP4.04
Rot. Bonds7

About ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate

ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate (PubChem CID 141221444) has the molecular formula C15H17F4NO3 and a molecular weight of 335.30 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate
PubChem CID141221444
Molecular FormulaC15H17F4NO3
Molecular Weight335.30 g/mol
Exact Mass335.11
IUPAC Nameethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate
SMILESCCCOc1ccc(F)cc1NC(=CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F4NO3/c1-3-7-23-12-6-5-10(16)8-11(12)20-13(15(17,18)19)9-14(21)22-4-2/h5-6,8-9,20H,3-4,7H2,1-2H3
InChIKeyAGEVFQCNPZQUDN-UHFFFAOYSA-N
XLogP4.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate (CID 141221444) is ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate is CCCOc1ccc(F)cc1NC(=CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate?
The InChIKey is AGEVFQCNPZQUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO3/c1-3-7-23-12-6-5-10(16)8-11(12)20-13(15(17,18)19)9-14(21)22-4-2/h5-6,8-9,20H,3-4,7H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate?
ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate has a molecular weight of 335.30 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoate is sourced from PubChem (CID 141221444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).