1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione

C14H11F3N2O2 — CID 107972641

IUPAC1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCn1cnc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F3N2O2/c1-19-7-11(18-8-19)13(21)6-12(20)9-3-2-4-10(5-9)14(15,16)17/h2-5,7-8H,6H2,1H3
InChIKeyAHDPAQLYXGXMFO-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.89
Rot. Bonds4

About 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione

1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 107972641) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID107972641
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCn1cnc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F3N2O2/c1-19-7-11(18-8-19)13(21)6-12(20)9-3-2-4-10(5-9)14(15,16)17/h2-5,7-8H,6H2,1H3
InChIKeyAHDPAQLYXGXMFO-UHFFFAOYSA-N
XLogP2.89
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 107972606
1-methyl-N-[1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]imidazole-4-carboxamide
CID 122147471
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 4138789
1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 46916816
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
2-(2-hydroxyphenyl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 141495057
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 91590027
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 121120713
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 11952389
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
3-(1-methylimidazol-4-yl)benzoic acid
CID 82608062

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione (CID 107972641) is 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione is Cn1cnc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is AHDPAQLYXGXMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-19-7-11(18-8-19)13(21)6-12(20)9-3-2-4-10(5-9)14(15,16)17/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 296.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 107972641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).