methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate

C13H21F2NO2 — CID 123882470

IUPACmethyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate
SMILESCCC(C)=C(C=C(CO)/C(=N/C)OC)C(C)(F)F
InChIInChI=1S/C13H21F2NO2/c1-6-9(2)11(13(3,14)15)7-10(8-17)12(16-4)18-5/h7,17H,6,8H2,1-5H3/b10-7?,11-9?,16-12-
InChIKeyDPSHZQMIRZLBOW-ISMADJSUSA-N
MW261.31 g/mol
LogP2.96
Rot. Bonds5

About methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate

methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate (PubChem CID 123882470) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate.

Molecular Properties

Compound Namemethyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate
PubChem CID123882470
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Namemethyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate
SMILESCCC(C)=C(C=C(CO)/C(=N/C)OC)C(C)(F)F
InChIInChI=1S/C13H21F2NO2/c1-6-9(2)11(13(3,14)15)7-10(8-17)12(16-4)18-5/h7,17H,6,8H2,1-5H3/b10-7?,11-9?,16-12-
InChIKeyDPSHZQMIRZLBOW-ISMADJSUSA-N
XLogP2.96
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
CID 90771749
(2E,4Z)-2,4-difluoro-5-methylhepta-2,4-diene
CID 144768900
methyl 3-amino-N-methyl-2-(trifluoromethyl)prop-2-enimidate
CID 149233706
(Z)-1-fluoro-4-methoxy-N-methylpent-3-en-2-imine
CID 88941554
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate
CID 174004265
2,3-dimethylpent-2-en-1-ol
CID 54207252
methyl (E)-4,4-difluoro-3-methylpent-2-enoate
CID 126732531
ethane;(Z)-2-methoxy-3-methylpent-2-ene
CID 144825663
butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794466
carbanide;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2-methylbutan-2-yliminovanadium;2-methylpropan-2-ol
CID 162498083
methyl 3,3,3-trifluoro-N-methylpropanimidate
CID 123873705

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate?
The IUPAC name of methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate (CID 123882470) is methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate.
What is the SMILES notation for methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate?
The canonical SMILES for methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate is CCC(C)=C(C=C(CO)/C(=N/C)OC)C(C)(F)F.
What is the InChIKey of methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate?
The InChIKey is DPSHZQMIRZLBOW-ISMADJSUSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-6-9(2)11(13(3,14)15)7-10(8-17)12(16-4)18-5/h7,17H,6,8H2,1-5H3/b10-7?,11-9?,16-12-.
What are the key properties of methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate?
methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate has a molecular weight of 261.31 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1-difluoroethyl)-2-(hydroxymethyl)-N,5-dimethylhepta-2,4-dienimidate is sourced from PubChem (CID 123882470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).