(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine

C18H5F30N — CID 134932493

IUPAC(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine
SMILES[H]/N=C(C(\C)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H5F30N/c1-3(2-5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)45)4(49)6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(46,47)48/h2,49H,1H3/b3-2+,49-4+
InChIKeyGXIUWBVHOBYQRC-VMTKLORDSA-N
MW805.18 g/mol
LogP10.70
Rot. Bonds13

About (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine

(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine (PubChem CID 134932493) has the molecular formula C18H5F30N and a molecular weight of 805.18 g/mol. Its IUPAC name is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine.

Molecular Properties

Compound Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine
PubChem CID134932493
Molecular FormulaC18H5F30N
Molecular Weight805.18 g/mol
Exact Mass804.99
IUPAC Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine
SMILES[H]/N=C(C(\C)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H5F30N/c1-3(2-5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)45)4(49)6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(46,47)48/h2,49H,1H3/b3-2+,49-4+
InChIKeyGXIUWBVHOBYQRC-VMTKLORDSA-N
XLogP10.70
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.18
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine with MolForge

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Related Compounds

(E)-1,1,1,2,2,6,6,7,7,7-decafluoro-4-methylhept-4-en-3-imine
CID 134996532

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine?
The IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine (CID 134932493) is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine.
What is the SMILES notation for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine?
The canonical SMILES for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine is [H]/N=C(C(\C)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine?
The InChIKey is GXIUWBVHOBYQRC-VMTKLORDSA-N. The full InChI is InChI=1S/C18H5F30N/c1-3(2-5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)45)4(49)6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(46,47)48/h2,49H,1H3/b3-2+,49-4+.
What are the key properties of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine?
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine has a molecular weight of 805.18 g/mol, XLogP of 10.70, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoro-9-methylheptadec-9-en-8-imine is sourced from PubChem (CID 134932493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).