4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol

C17H13F3O — CID 135307691

IUPAC4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C17H13F3O/c1-17(2,21)8-7-11-3-4-12(9-15(11)19)13-5-6-14(18)16(20)10-13/h3-6,9-10,21H,1-2H3
InChIKeyBRFPJOGCJFEJFH-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.89
Rot. Bonds1

About 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol

4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol (PubChem CID 135307691) has the molecular formula C17H13F3O and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol
PubChem CID135307691
Molecular FormulaC17H13F3O
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C17H13F3O/c1-17(2,21)8-7-11-3-4-12(9-15(11)19)13-5-6-14(18)16(20)10-13/h3-6,9-10,21H,1-2H3
InChIKeyBRFPJOGCJFEJFH-UHFFFAOYSA-N
XLogP3.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-difluorophenyl)-2-methylbut-3-yn-2-ol
CID 23006406
2-fluoro-4-(4-methylphenyl)-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 143727078
4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol
CID 23006409
2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene
CID 142413524
4-(5-fluoroquinolin-8-yl)-2-methylbut-3-yn-2-ol
CID 66783994
1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
CID 142320887
2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole
CID 142413525
4-(2,4-difluorophenyl)-2-methylbut-3-yn-2-amine
CID 63997891
2-methyl-4-perylen-3-ylbut-3-yn-2-ol
CID 10640466
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
CID 134376452
4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile
CID 71347287

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol (CID 135307691) is 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(-c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is BRFPJOGCJFEJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O/c1-17(2,21)8-7-11-3-4-12(9-15(11)19)13-5-6-14(18)16(20)10-13/h3-6,9-10,21H,1-2H3.
What are the key properties of 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol?
4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 290.28 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 135307691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).