2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol

C16H11F3O — CID 146003785

IUPAC2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cc(F)c(F)c(F)c1)c1ccccc1
InChIInChI=1S/C16H11F3O/c1-16(20,12-5-3-2-4-6-12)8-7-11-9-13(17)15(19)14(18)10-11/h2-6,9-10,20H,1H3
InChIKeyCYAYTXLVKHFWEU-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.36
Rot. Bonds1

About 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol

2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol (PubChem CID 146003785) has the molecular formula C16H11F3O and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol
PubChem CID146003785
Molecular FormulaC16H11F3O
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cc(F)c(F)c(F)c1)c1ccccc1
InChIInChI=1S/C16H11F3O/c1-16(20,12-5-3-2-4-6-12)8-7-11-9-13(17)15(19)14(18)10-11/h2-6,9-10,20H,1H3
InChIKeyCYAYTXLVKHFWEU-UHFFFAOYSA-N
XLogP3.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
CID 146002834
4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003701
4-(4-fluoro-2-methylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003482
4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 146003165
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
5,5,5-trifluoro-2-phenylpent-3-yn-2-ol
CID 4084211
4-(6-methoxynaphthalen-2-yl)-2-phenylbut-3-yn-2-ol
CID 146003588
(2S)-2-naphthalen-2-yl-4-phenylbut-3-yn-2-ol
CID 40500418
2-phenyl-4-thiophen-2-ylbut-3-yn-2-ol
CID 130055842
4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol
CID 141324529
4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol
CID 23345644

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol?
The IUPAC name of 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol (CID 146003785) is 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol is CC(O)(C#Cc1cc(F)c(F)c(F)c1)c1ccccc1.
What is the InChIKey of 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol?
The InChIKey is CYAYTXLVKHFWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O/c1-16(20,12-5-3-2-4-6-12)8-7-11-9-13(17)15(19)14(18)10-11/h2-6,9-10,20H,1H3.
What are the key properties of 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol?
2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol has a molecular weight of 276.26 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol is sourced from PubChem (CID 146003785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).