2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one

C16H16F3NO — CID 123606651

IUPAC2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one
SMILESC=C(C)C(=O)C(=C)C(=C)N(C)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C16H16F3NO/c1-9(2)16(21)10(3)11(4)20(5)8-13-14(18)6-12(17)7-15(13)19/h6-7H,1,3-4,8H2,2,5H3
InChIKeyHVFIABCVEPCELA-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.75
Rot. Bonds6

About 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one

2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one (PubChem CID 123606651) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one.

Molecular Properties

Compound Name2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one
PubChem CID123606651
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one
SMILESC=C(C)C(=O)C(=C)C(=C)N(C)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C16H16F3NO/c1-9(2)16(21)10(3)11(4)20(5)8-13-14(18)6-12(17)7-15(13)19/h6-7H,1,3-4,8H2,2,5H3
InChIKeyHVFIABCVEPCELA-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one?
The IUPAC name of 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one (CID 123606651) is 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one.
What is the SMILES notation for 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one?
The canonical SMILES for 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one is C=C(C)C(=O)C(=C)C(=C)N(C)Cc1c(F)cc(F)cc1F.
What is the InChIKey of 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one?
The InChIKey is HVFIABCVEPCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-9(2)16(21)10(3)11(4)20(5)8-13-14(18)6-12(17)7-15(13)19/h6-7H,1,3-4,8H2,2,5H3.
What are the key properties of 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one?
2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one has a molecular weight of 295.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylidene-5-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]hexa-1,5-dien-3-one is sourced from PubChem (CID 123606651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).