(3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one

C18H26F4N2O — CID 178058169

IUPAC(3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one
SMILESC/C=C(\C=C(\F)C(C)=O)C(/C=C(\N)C(F)(F)F)=N\CC(C)(C)CCC
InChIInChI=1S/C18H26F4N2O/c1-6-8-17(4,5)11-24-15(10-16(23)18(20,21)22)13(7-2)9-14(19)12(3)25/h7,9-10H,6,8,11,23H2,1-5H3/b13-7+,14-9+,16-10-,24-15-
InChIKeyGRJLVNIVIXEDQK-KHWFVMKRSA-N
MW362.41 g/mol
LogP5.05
Rot. Bonds8

About (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one

(3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one (PubChem CID 178058169) has the molecular formula C18H26F4N2O and a molecular weight of 362.41 g/mol. Its IUPAC name is (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one.

Molecular Properties

Compound Name(3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one
PubChem CID178058169
Molecular FormulaC18H26F4N2O
Molecular Weight362.41 g/mol
Exact Mass362.20
IUPAC Name(3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one
SMILESC/C=C(\C=C(\F)C(C)=O)C(/C=C(\N)C(F)(F)F)=N\CC(C)(C)CCC
InChIInChI=1S/C18H26F4N2O/c1-6-8-17(4,5)11-24-15(10-16(23)18(20,21)22)13(7-2)9-14(19)12(3)25/h7,9-10H,6,8,11,23H2,1-5H3/b13-7+,14-9+,16-10-,24-15-
InChIKeyGRJLVNIVIXEDQK-KHWFVMKRSA-N
XLogP5.05
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E,6E)-8-(4,4-dimethylhexan-2-ylimino)-5-ethylidene-3,9,9,9-tetrafluoro-6-methylnona-3,6-dien-2-one
CID 178058273

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one?
The IUPAC name of (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one (CID 178058169) is (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one.
What is the SMILES notation for (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one?
The canonical SMILES for (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one is C/C=C(\C=C(\F)C(C)=O)C(/C=C(\N)C(F)(F)F)=N\CC(C)(C)CCC.
What is the InChIKey of (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one?
The InChIKey is GRJLVNIVIXEDQK-KHWFVMKRSA-N. The full InChI is InChI=1S/C18H26F4N2O/c1-6-8-17(4,5)11-24-15(10-16(23)18(20,21)22)13(7-2)9-14(19)12(3)25/h7,9-10H,6,8,11,23H2,1-5H3/b13-7+,14-9+,16-10-,24-15-.
What are the key properties of (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one?
(3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one has a molecular weight of 362.41 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z)-8-amino-6-(2,2-dimethylpentylimino)-5-ethylidene-3,9,9,9-tetrafluoronona-3,7-dien-2-one is sourced from PubChem (CID 178058169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).