(3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one

C8H8F3NO — CID 145375190

IUPAC(3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one
SMILES[H]/N=C(\C=C/C=C/C(C)=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO/c1-6(13)4-2-3-5-7(12)8(9,10)11/h2-5,12H,1H3/b4-2+,5-3-,12-7+
InChIKeyQADOXAGSUFEZFA-ZVOSTLHGSA-N
MW191.15 g/mol
LogP2.27
Rot. Bonds3

About (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one

(3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one (PubChem CID 145375190) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one
PubChem CID145375190
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name(3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one
SMILES[H]/N=C(\C=C/C=C/C(C)=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO/c1-6(13)4-2-3-5-7(12)8(9,10)11/h2-5,12H,1H3/b4-2+,5-3-,12-7+
InChIKeyQADOXAGSUFEZFA-ZVOSTLHGSA-N
XLogP2.27
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one
CID 139425190
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one (CID 145375190) is (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one is [H]/N=C(\C=C/C=C/C(C)=O)C(F)(F)F.
What is the InChIKey of (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one?
The InChIKey is QADOXAGSUFEZFA-ZVOSTLHGSA-N. The full InChI is InChI=1S/C8H8F3NO/c1-6(13)4-2-3-5-7(12)8(9,10)11/h2-5,12H,1H3/b4-2+,5-3-,12-7+.
What are the key properties of (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one?
(3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one has a molecular weight of 191.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one is sourced from PubChem (CID 145375190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).