1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol

C15H13F3N2O — CID 132546841

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol
SMILESCc1ccccc1C#CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H13F3N2O/c1-11-5-3-4-6-12(11)7-8-14(21,15(16,17)18)13-19-9-10-20(13)2/h3-6,9-10,21H,1-2H3
InChIKeyOFNKMZHNGDARRA-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.53
Rot. Bonds1

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol (PubChem CID 132546841) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol
PubChem CID132546841
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol
SMILESCc1ccccc1C#CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H13F3N2O/c1-11-5-3-4-6-12(11)7-8-14(21,15(16,17)18)13-19-9-10-20(13)2/h3-6,9-10,21H,1-2H3
InChIKeyOFNKMZHNGDARRA-UHFFFAOYSA-N
XLogP2.53
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol
CID 132546844
1-(1-methylimidazol-2-yl)-1-(2-methylphenyl)ethanol
CID 63975146
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
(3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile
CID 40797987
[4-[hydroxy-bis(1-methylimidazol-2-yl)methyl]phenyl]-bis(1-methylimidazol-2-yl)methanol
CID 101095926
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)-1-(1-methylimidazol-2-yl)ethanol
CID 41037811
1,1-bis(1-methylimidazol-2-yl)-3,3-diphenylprop-2-en-1-ol
CID 171986160
3,3-dimethyl-2-(1-methylimidazol-2-yl)butan-2-ol
CID 14531586
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
1-(5-amino-1,3-dimethylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol
CID 2999018
1-(1-ethylimidazol-2-yl)-1-(2-methylphenyl)ethanol
CID 63975624
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
CID 96839916

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol (CID 132546841) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol is Cc1ccccc1C#CC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol?
The InChIKey is OFNKMZHNGDARRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c1-11-5-3-4-6-12(11)7-8-14(21,15(16,17)18)13-19-9-10-20(13)2/h3-6,9-10,21H,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol has a molecular weight of 294.28 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(2-methylphenyl)but-3-yn-2-ol is sourced from PubChem (CID 132546841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).