5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one

C13H12F3NO2 — CID 596513

IUPAC5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one
SMILESCOc1ccc(C=CC(=O)C=C(N)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO2/c1-19-11-6-3-9(4-7-11)2-5-10(18)8-12(17)13(14,15)16/h2-8H,17H2,1H3
InChIKeyHZHGNTLLFNPLBZ-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.68
Rot. Bonds4

About 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one

5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one (PubChem CID 596513) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one.

Molecular Properties

Compound Name5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one
PubChem CID596513
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one
SMILESCOc1ccc(C=CC(=O)C=C(N)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO2/c1-19-11-6-3-9(4-7-11)2-5-10(18)8-12(17)13(14,15)16/h2-8H,17H2,1H3
InChIKeyHZHGNTLLFNPLBZ-UHFFFAOYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one with MolForge

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Related Compounds

(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
CID 54520299
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
CID 59090938
CID 59090938
CID 69129935
CID 69129935
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 3869424

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one?
The IUPAC name of 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one (CID 596513) is 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one.
What is the SMILES notation for 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one?
The canonical SMILES for 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one is COc1ccc(C=CC(=O)C=C(N)C(F)(F)F)cc1.
What is the InChIKey of 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one?
The InChIKey is HZHGNTLLFNPLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-19-11-6-3-9(4-7-11)2-5-10(18)8-12(17)13(14,15)16/h2-8H,17H2,1H3.
What are the key properties of 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one?
5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one has a molecular weight of 271.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one is sourced from PubChem (CID 596513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).