methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C17H21F2NO4 — CID 91059450

IUPACmethyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1ccc(C(C)(F)F)cc1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-13(14(21)23-5)10-11-6-8-12(9-7-11)17(4,18)19/h6-9H,10H2,1-5H3
InChIKeyCWXDSNLWVBIVOL-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.89
Rot. Bonds4

About methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 91059450) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID91059450
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Namemethyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1ccc(C(C)(F)F)cc1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-13(14(21)23-5)10-11-6-8-12(9-7-11)17(4,18)19/h6-9H,10H2,1-5H3
InChIKeyCWXDSNLWVBIVOL-UHFFFAOYSA-N
XLogP3.89
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.89
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

4-Benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one
CID 12534593
7-(p-(1-Hydroxyimino-2,2,2-trifluoroethyl)phenyl)heptanoic acid t-butyl ester
CID 134163440
ethyl 3-(N-acetyl-C-phenylcarbonimidoyl)-2,2-difluoro-4-methylpentanoate
CID 177849952
5(2H)-Oxazolone, 4-(phenylmethyl)-2-(trifluoromethyl)-
CID 562349
Tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 56985405
Methyl 2-(1-methylcyclopentyl)oxyimino-2-[4-(trifluoromethyl)phenyl]acetate
CID 57096324
Dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-4-ene-1,3-dicarboxylate
CID 57116997
Methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate
CID 57154055
Methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57193382
Methyl 5-imino-5-[4-(trifluoromethyl)phenyl]pentanoate
CID 88272017
methyl 4-[4-[(Z)-N-hydroxy-C-(4,4,5,5,5-pentafluoropentyl)carbonimidoyl]phenyl]butanoate
CID 88295847
Ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate
CID 90759606

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 91059450) is methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)C(Cc1ccc(C(C)(F)F)cc1)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is CWXDSNLWVBIVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-13(14(21)23-5)10-11-6-8-12(9-7-11)17(4,18)19/h6-9H,10H2,1-5H3.
What are the key properties of methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 341.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 91059450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).