ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate

C15H19F2NO3 — CID 162398993

IUPACethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate
SMILESCCC/C(=N\OC)c1ccc(C(F)(F)C(=O)OCC)cc1
InChIInChI=1S/C15H19F2NO3/c1-4-6-13(18-20-3)11-7-9-12(10-8-11)15(16,17)14(19)21-5-2/h7-10H,4-6H2,1-3H3/b18-13+
InChIKeyCJCACCFMWHLKRQ-QGOAFFKASA-N
MW299.32 g/mol
LogP3.49
Rot. Bonds7

About ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate

ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate (PubChem CID 162398993) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate
PubChem CID162398993
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nameethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate
SMILESCCC/C(=N\OC)c1ccc(C(F)(F)C(=O)OCC)cc1
InChIInChI=1S/C15H19F2NO3/c1-4-6-13(18-20-3)11-7-9-12(10-8-11)15(16,17)14(19)21-5-2/h7-10H,4-6H2,1-3H3/b18-13+
InChIKeyCJCACCFMWHLKRQ-QGOAFFKASA-N
XLogP3.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate (CID 162398993) is ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate is CCC/C(=N\OC)c1ccc(C(F)(F)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate?
The InChIKey is CJCACCFMWHLKRQ-QGOAFFKASA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-4-6-13(18-20-3)11-7-9-12(10-8-11)15(16,17)14(19)21-5-2/h7-10H,4-6H2,1-3H3/b18-13+.
What are the key properties of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate?
ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate has a molecular weight of 299.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate is sourced from PubChem (CID 162398993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).