methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate

C12H10BrF2NO4 — CID 15287714

IUPACmethyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)/C(=N\C(=O)OCc1ccccc1)C(F)(F)Br
InChIInChI=1S/C12H10BrF2NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3/b16-9+
InChIKeyZQZFAFDETOOBHJ-CXUHLZMHSA-N
MW350.12 g/mol
LogP2.92
Rot. Bonds4

About methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate

methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate (PubChem CID 15287714) has the molecular formula C12H10BrF2NO4 and a molecular weight of 350.12 g/mol. Its IUPAC name is methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
PubChem CID15287714
Molecular FormulaC12H10BrF2NO4
Molecular Weight350.12 g/mol
Exact Mass348.98
IUPAC Namemethyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)/C(=N\C(=O)OCc1ccccc1)C(F)(F)Br
InChIInChI=1S/C12H10BrF2NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3/b16-9+
InChIKeyZQZFAFDETOOBHJ-CXUHLZMHSA-N
XLogP2.92
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.12
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90824064
methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 123841249
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate
CID 162604655
methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
CID 91318831
dibenzyl 4-oxoheptanedioate
CID 14639376
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
CID 90709101
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate (CID 15287714) is methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate is COC(=O)/C(=N\C(=O)OCc1ccccc1)C(F)(F)Br.
What is the InChIKey of methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate?
The InChIKey is ZQZFAFDETOOBHJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H10BrF2NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3/b16-9+.
What are the key properties of methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate?
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate has a molecular weight of 350.12 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 15287714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).