ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate

C16H21F2NO3 — CID 162397990

IUPACethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate
SMILESCCCC/C(=N\OC)c1ccc(C(F)(F)C(=O)OCC)cc1
InChIInChI=1S/C16H21F2NO3/c1-4-6-7-14(19-21-3)12-8-10-13(11-9-12)16(17,18)15(20)22-5-2/h8-11H,4-7H2,1-3H3/b19-14+
InChIKeyWUBSWVDQGYVHCP-XMHGGMMESA-N
MW313.34 g/mol
LogP3.88
Rot. Bonds8

About ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate

ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate (PubChem CID 162397990) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate
PubChem CID162397990
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nameethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate
SMILESCCCC/C(=N\OC)c1ccc(C(F)(F)C(=O)OCC)cc1
InChIInChI=1S/C16H21F2NO3/c1-4-6-7-14(19-21-3)12-8-10-13(11-9-12)16(17,18)15(20)22-5-2/h8-11H,4-7H2,1-3H3/b19-14+
InChIKeyWUBSWVDQGYVHCP-XMHGGMMESA-N
XLogP3.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.88
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'}

Analyze ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate (CID 162397990) is ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate is CCCC/C(=N\OC)c1ccc(C(F)(F)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate?
The InChIKey is WUBSWVDQGYVHCP-XMHGGMMESA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-4-6-7-14(19-21-3)12-8-10-13(11-9-12)16(17,18)15(20)22-5-2/h8-11H,4-7H2,1-3H3/b19-14+.
What are the key properties of ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate?
ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate has a molecular weight of 313.34 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162397990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).