methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate

C18H20F3NO2 — CID 123833656

IUPACmethyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate
SMILES[H]/N=C(/CC(F)=C(C)c1c(F)cccc1F)C(C(=O)OC)=C(C)CC
InChIInChI=1S/C18H20F3NO2/c1-5-10(2)16(18(23)24-4)15(22)9-14(21)11(3)17-12(19)7-6-8-13(17)20/h6-8,22H,5,9H2,1-4H3/b14-11?,16-10?,22-15-
InChIKeyHAHAZUCRHXLBNY-HKOQQDEISA-N
MW339.36 g/mol
LogP4.97
Rot. Bonds6

About methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate

methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate (PubChem CID 123833656) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate.

Molecular Properties

Compound Namemethyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate
PubChem CID123833656
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Namemethyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate
SMILES[H]/N=C(/CC(F)=C(C)c1c(F)cccc1F)C(C(=O)OC)=C(C)CC
InChIInChI=1S/C18H20F3NO2/c1-5-10(2)16(18(23)24-4)15(22)9-14(21)11(3)17-12(19)7-6-8-13(17)20/h6-8,22H,5,9H2,1-4H3/b14-11?,16-10?,22-15-
InChIKeyHAHAZUCRHXLBNY-HKOQQDEISA-N
XLogP4.97
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate?
The IUPAC name of methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate (CID 123833656) is methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate.
What is the SMILES notation for methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate?
The canonical SMILES for methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate is [H]/N=C(/CC(F)=C(C)c1c(F)cccc1F)C(C(=O)OC)=C(C)CC.
What is the InChIKey of methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate?
The InChIKey is HAHAZUCRHXLBNY-HKOQQDEISA-N. The full InChI is InChI=1S/C18H20F3NO2/c1-5-10(2)16(18(23)24-4)15(22)9-14(21)11(3)17-12(19)7-6-8-13(17)20/h6-8,22H,5,9H2,1-4H3/b14-11?,16-10?,22-15-.
What are the key properties of methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate?
methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate has a molecular weight of 339.36 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butan-2-ylidene-6-(2,6-difluorophenyl)-5-fluoro-3-iminohept-5-enoate is sourced from PubChem (CID 123833656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).