(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one

C11H12F3NO — CID 139425190

IUPAC(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one
SMILES[H]/N=C(C(/C=C)=C(\C)C(=O)C(=C)C)\C(F)(F)F
InChIInChI=1S/C11H12F3NO/c1-5-8(10(15)11(12,13)14)7(4)9(16)6(2)3/h5,15H,1-2H2,3-4H3/b8-7+,15-10-
InChIKeyISLUYFJVWSTZEK-XDOICYCNSA-N
MW231.22 g/mol
LogP3.22
Rot. Bonds4

About (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one

(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one (PubChem CID 139425190) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one
PubChem CID139425190
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one
SMILES[H]/N=C(C(/C=C)=C(\C)C(=O)C(=C)C)\C(F)(F)F
InChIInChI=1S/C11H12F3NO/c1-5-8(10(15)11(12,13)14)7(4)9(16)6(2)3/h5,15H,1-2H2,3-4H3/b8-7+,15-10-
InChIKeyISLUYFJVWSTZEK-XDOICYCNSA-N
XLogP3.22
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 53.22
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

(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
CID 123392429
(3E,5Z)-8,8,8-trifluoro-7-iminoocta-3,5-dien-2-one
CID 145375190
1-Imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one
CID 163891911
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
(3E,5E)-3-ethanimidoyl-5-fluorohepta-3,5-dien-2-one
CID 168203342
1-[(4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]ethanone
CID 91105970
1-(5-Ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone
CID 129215798
(3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one
CID 134388135
(5Z,6E)-5-ethylidene-2-imino-6-prop-2-enylidenecyclohex-3-en-1-one
CID 138657118
6-Imino-5-methylcyclohexa-2,4-dien-1-one
CID 141074854
5,6-Bis(ethenyl)-3-iminoocta-1,5,7-trien-4-one
CID 146326376
(4-Acetyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 153434883

Frequently Asked Questions

What is the IUPAC name of (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one (CID 139425190) is (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one is [H]/N=C(C(/C=C)=C(\C)C(=O)C(=C)C)\C(F)(F)F.
What is the InChIKey of (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one?
The InChIKey is ISLUYFJVWSTZEK-XDOICYCNSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-5-8(10(15)11(12,13)14)7(4)9(16)6(2)3/h5,15H,1-2H2,3-4H3/b8-7+,15-10-.
What are the key properties of (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one?
(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one has a molecular weight of 231.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 139425190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).