ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate

C15H13F4NO3 — CID 57144625

IUPACethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate
SMILES[H]/N=C(\C1CC1)C(C(=O)OCC)C(=O)c1c(F)cc(F)c(F)c1F
InChIInChI=1S/C15H13F4NO3/c1-2-23-15(22)10(13(20)6-3-4-6)14(21)9-7(16)5-8(17)11(18)12(9)19/h5-6,10,20H,2-4H2,1H3/b20-13+
InChIKeyHLCCKKPCUFTTJZ-DEDYPNTBSA-N
MW331.27 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate

ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate (PubChem CID 57144625) has the molecular formula C15H13F4NO3 and a molecular weight of 331.27 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate
PubChem CID57144625
Molecular FormulaC15H13F4NO3
Molecular Weight331.27 g/mol
Exact Mass331.08
IUPAC Nameethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate
SMILES[H]/N=C(\C1CC1)C(C(=O)OCC)C(=O)c1c(F)cc(F)c(F)c1F
InChIInChI=1S/C15H13F4NO3/c1-2-23-15(22)10(13(20)6-3-4-6)14(21)9-7(16)5-8(17)11(18)12(9)19/h5-6,10,20H,2-4H2,1H3/b20-13+
InChIKeyHLCCKKPCUFTTJZ-DEDYPNTBSA-N
XLogP3.03
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate?
The IUPAC name of ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate (CID 57144625) is ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate is [H]/N=C(\C1CC1)C(C(=O)OCC)C(=O)c1c(F)cc(F)c(F)c1F.
What is the InChIKey of ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate?
The InChIKey is HLCCKKPCUFTTJZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C15H13F4NO3/c1-2-23-15(22)10(13(20)6-3-4-6)14(21)9-7(16)5-8(17)11(18)12(9)19/h5-6,10,20H,2-4H2,1H3/b20-13+.
What are the key properties of ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate?
ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate has a molecular weight of 331.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate is sourced from PubChem (CID 57144625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).