methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate

C14H15F2NO3 — CID 91208524

IUPACmethyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate
SMILESCOC(=O)/C(CC(F)(F)Cc1ccccc1)=N\CC=O
InChIInChI=1S/C14H15F2NO3/c1-20-13(19)12(17-7-8-18)10-14(15,16)9-11-5-3-2-4-6-11/h2-6,8H,7,9-10H2,1H3/b17-12-
InChIKeyQACYVDSGPRFWQO-ATVHPVEESA-N
MW283.27 g/mol
LogP2.07
Rot. Bonds7

About methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate

methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate (PubChem CID 91208524) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate
PubChem CID91208524
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Namemethyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate
SMILESCOC(=O)/C(CC(F)(F)Cc1ccccc1)=N\CC=O
InChIInChI=1S/C14H15F2NO3/c1-20-13(19)12(17-7-8-18)10-14(15,16)9-11-5-3-2-4-6-11/h2-6,8H,7,9-10H2,1H3/b17-12-
InChIKeyQACYVDSGPRFWQO-ATVHPVEESA-N
XLogP2.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5(2H)-Oxazolone, 4-phenyl-2-(trifluoromethyl)-
CID 2740931
5(2H)-Oxazolone, 4-(phenylmethyl)-
CID 562347
4-Benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one
CID 12534593
Ethyl 2-diazo-3-(3-fluorophenyl)propanoate
CID 137316247
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 139182424
ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate
CID 162415233
Ethyl 3-cyclopropylimino-2,2-difluoro-3-phenylpropanoate
CID 177849750
ethyl 3-(N-acetyl-C-phenylcarbonimidoyl)-2,2-difluoro-4-methylpentanoate
CID 177849952
2-Methyl-4-benzyl-5-oxazolone
CID 86161812
Ethyl 2-ethylimino-2-phenylacetate
CID 125476677
5(2H)-Oxazolone, 4-(phenylmethyl)-2-(trifluoromethyl)-
CID 562349
methyl (2S)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 11816888

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate?
The IUPAC name of methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate (CID 91208524) is methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate?
The canonical SMILES for methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate is COC(=O)/C(CC(F)(F)Cc1ccccc1)=N\CC=O.
What is the InChIKey of methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate?
The InChIKey is QACYVDSGPRFWQO-ATVHPVEESA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-20-13(19)12(17-7-8-18)10-14(15,16)9-11-5-3-2-4-6-11/h2-6,8H,7,9-10H2,1H3/b17-12-.
What are the key properties of methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate?
methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate has a molecular weight of 283.27 g/mol, XLogP of 2.07, 7 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-(2-oxoethylimino)-5-phenylpentanoate is sourced from PubChem (CID 91208524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).