1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol

C11H10F2O — CID 130515724

IUPAC1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol
SMILESCC#CC(O)c1ccc(C(F)F)cc1
InChIInChI=1S/C11H10F2O/c1-2-3-10(14)8-4-6-9(7-5-8)11(12)13/h4-7,10-11,14H,1H3
InChIKeyRWRBRCGEDBMJSD-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.68
Rot. Bonds2

About 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol

1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol (PubChem CID 130515724) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol
PubChem CID130515724
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol
SMILESCC#CC(O)c1ccc(C(F)F)cc1
InChIInChI=1S/C11H10F2O/c1-2-3-10(14)8-4-6-9(7-5-8)11(12)13/h4-7,10-11,14H,1H3
InChIKeyRWRBRCGEDBMJSD-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol (CID 130515724) is 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol is CC#CC(O)c1ccc(C(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol?
The InChIKey is RWRBRCGEDBMJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c1-2-3-10(14)8-4-6-9(7-5-8)11(12)13/h4-7,10-11,14H,1H3.
What are the key properties of 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol?
1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol has a molecular weight of 196.20 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol is sourced from PubChem (CID 130515724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).