1,1-difluoro-4-phenylbut-3-yn-2-ol

C10H8F2O — CID 10035250

IUPAC1,1-difluoro-4-phenylbut-3-yn-2-ol
SMILESOC(C#Cc1ccccc1)C(F)F
InChIInChI=1S/C10H8F2O/c11-10(12)9(13)7-6-8-4-2-1-3-5-8/h1-5,9-10,13H
InChIKeyWPTRNKSIUIZSSR-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.66
Rot. Bonds1

About 1,1-difluoro-4-phenylbut-3-yn-2-ol

1,1-difluoro-4-phenylbut-3-yn-2-ol (PubChem CID 10035250) has the molecular formula C10H8F2O and a molecular weight of 182.17 g/mol. Its IUPAC name is 1,1-difluoro-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name1,1-difluoro-4-phenylbut-3-yn-2-ol
PubChem CID10035250
Molecular FormulaC10H8F2O
Molecular Weight182.17 g/mol
Exact Mass182.05
IUPAC Name1,1-difluoro-4-phenylbut-3-yn-2-ol
SMILESOC(C#Cc1ccccc1)C(F)F
InChIInChI=1S/C10H8F2O/c11-10(12)9(13)7-6-8-4-2-1-3-5-8/h1-5,9-10,13H
InChIKeyWPTRNKSIUIZSSR-UHFFFAOYSA-N
XLogP1.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.66
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

1,1,1-Trifluoro-4-phenyl-but-3-yn-2-one
CID 11127227
4-Phenyl-2-methyl-3-butyn-2-ol
CID 288327
1,5-Diphenyl-1,4-pentadiyn-3-OL
CID 568438
3-Phenyl-2-propyn-1-ol
CID 123115
1-Phenyl-4-methyl-1-pentyn-3-ol
CID 138800
4-Phenylbut-3-yn-1-ol
CID 575462
4-Phenyl-3-butyn-2-ol
CID 582962
1-Phenyl-1-pentyn-3-ol
CID 11789508
1-(Perfluoropropyl)-5-phenylpentanol
CID 25137230
1,1,1-Trifluoro-3-phenylpropan-2-ol
CID 2781530
7-Phenyl-2,4,6-heptatriyn-1-ol
CID 3085176
(2E)-3-[3-(Trifluoromethyl)phenyl]-2-propen-1-ol
CID 19773124

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-phenylbut-3-yn-2-ol?
The IUPAC name of 1,1-difluoro-4-phenylbut-3-yn-2-ol (CID 10035250) is 1,1-difluoro-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 1,1-difluoro-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 1,1-difluoro-4-phenylbut-3-yn-2-ol is OC(C#Cc1ccccc1)C(F)F.
What is the InChIKey of 1,1-difluoro-4-phenylbut-3-yn-2-ol?
The InChIKey is WPTRNKSIUIZSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O/c11-10(12)9(13)7-6-8-4-2-1-3-5-8/h1-5,9-10,13H.
What are the key properties of 1,1-difluoro-4-phenylbut-3-yn-2-ol?
1,1-difluoro-4-phenylbut-3-yn-2-ol has a molecular weight of 182.17 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 10035250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).