ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate

C18H14F13NO3 — CID 12654231

IUPACethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate
SMILESCCOC(=O)C/C(=N\c1ccc(OC)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H14F13NO3/c1-3-35-12(33)8-11(32-9-4-6-10(34-2)7-5-9)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-7H,3,8H2,1-2H3/b32-11+
InChIKeyBIPAXMBYGKBWKY-MPRHAZATSA-N
MW539.29 g/mol
LogP6.46
Rot. Bonds10

About ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate

ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate (PubChem CID 12654231) has the molecular formula C18H14F13NO3 and a molecular weight of 539.29 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate
PubChem CID12654231
Molecular FormulaC18H14F13NO3
Molecular Weight539.29 g/mol
Exact Mass539.08
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate
SMILESCCOC(=O)C/C(=N\c1ccc(OC)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H14F13NO3/c1-3-35-12(33)8-11(32-9-4-6-10(34-2)7-5-9)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-7H,3,8H2,1-2H3/b32-11+
InChIKeyBIPAXMBYGKBWKY-MPRHAZATSA-N
XLogP6.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.29
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate with MolForge

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Related Compounds

propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate
CID 102328777
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]nonan-2-imine
CID 10995905
ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate
CID 12654232
ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate
CID 132502674
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
CID 137211307
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methoxyphenyl)nonanamide
CID 5048807
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-methoxyphenyl)methylideneamino]heptanamide
CID 4283844
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
1,1,1-trifluoro-N-(4-methoxyphenyl)hexan-2-imine
CID 102053586
3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine
CID 10835109
ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate
CID 102255804

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate (CID 12654231) is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate is CCOC(=O)C/C(=N\c1ccc(OC)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate?
The InChIKey is BIPAXMBYGKBWKY-MPRHAZATSA-N. The full InChI is InChI=1S/C18H14F13NO3/c1-3-35-12(33)8-11(32-9-4-6-10(34-2)7-5-9)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-7H,3,8H2,1-2H3/b32-11+.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate has a molecular weight of 539.29 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate is sourced from PubChem (CID 12654231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).