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

C20H15F3N2O — CID 132546844

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol
SMILESCn1ccnc1C(O)(C#Cc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C20H15F3N2O/c1-25-14-13-24-18(25)19(26,20(21,22)23)12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,26H,1H3
InChIKeyYIKIIQMVFCTTKI-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.89
Rot. Bonds2

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

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol (PubChem CID 132546844) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol
PubChem CID132546844
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol
SMILESCn1ccnc1C(O)(C#Cc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C20H15F3N2O/c1-25-14-13-24-18(25)19(26,20(21,22)23)12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,26H,1H3
InChIKeyYIKIIQMVFCTTKI-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.89
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-(2-methylphenyl)but-3-yn-2-ol
CID 132546841
(3S)-4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanenitrile
CID 40797987
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 132570179
1,1-bis(1-methylimidazol-2-yl)-3,3-diphenylprop-2-en-1-ol
CID 171986160
[4-[hydroxy-bis(1-methylimidazol-2-yl)methyl]phenyl]-bis(1-methylimidazol-2-yl)methanol
CID 101095926
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
CID 96839916
1-(1-methylimidazol-2-yl)-1-(2-methylphenyl)ethanol
CID 63975146
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)-1-(1-methylimidazol-2-yl)ethanol
CID 41037811
5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol
CID 170548879
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474
ethane;1-methyl-2-phenylimidazole
CID 142155183

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol (CID 132546844) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol is Cn1ccnc1C(O)(C#Cc1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol?
The InChIKey is YIKIIQMVFCTTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O/c1-25-14-13-24-18(25)19(26,20(21,22)23)12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,26H,1H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(4-phenylphenyl)but-3-yn-2-ol has a molecular weight of 356.35 g/mol, XLogP of 3.89, 2 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-(4-phenylphenyl)but-3-yn-2-ol is sourced from PubChem (CID 132546844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).