methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate

C13H13F2NO4 — CID 90861649

IUPACmethyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate
SMILESCOC(=O)C(CC(F)F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C13H13F2NO4/c1-19-12(17)10(7-11(14)15)16-13(18)20-8-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyKVDJPHHYQIRDRP-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.59
Rot. Bonds5

About methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate

methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate (PubChem CID 90861649) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate
PubChem CID90861649
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namemethyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate
SMILESCOC(=O)C(CC(F)F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C13H13F2NO4/c1-19-12(17)10(7-11(14)15)16-13(18)20-8-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyKVDJPHHYQIRDRP-UHFFFAOYSA-N
XLogP2.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
Benzyl (1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
CID 2756662
Benzyl 2-diazopropanoate
CID 74976209
Benzyl 3-deuterio-2-diazopropanoate
CID 137294114
benzyl (NZ)-N-(1-chloro-2,2,2-trifluoroethylidene)carbamate
CID 11459782
N-benzyloxycarbonyl-2,2,2-trifluoroacetimidoyl chloride
CID 72970072
N-phenylmethoxycarbonyltrifluoromethylketenimine
CID 129810430
Benzyl 2-diazo-3,3,3-trifluoropropanoate
CID 164675538
methyl (4E)-5,5,5-trifluoro-2-methylidene-4-(phenylmethoxycarbonylhydrazinylidene)pentanoate
CID 178252147
Benzyl 3,3,3-trideuterio-2-diazopropanoate
CID 137279570
Benzyl 2-diazopent-4-enoate
CID 101521369
ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate
CID 134859437

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate?
The IUPAC name of methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate (CID 90861649) is methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate?
The canonical SMILES for methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate is COC(=O)C(CC(F)F)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate?
The InChIKey is KVDJPHHYQIRDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-19-12(17)10(7-11(14)15)16-13(18)20-8-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3.
What are the key properties of methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate?
methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate has a molecular weight of 285.25 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate is sourced from PubChem (CID 90861649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).