4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol

C12H10F4O — CID 14755361

IUPAC4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H10F4O/c1-11(2,17)6-5-8-3-4-9(7-10(8)13)12(14,15)16/h3-4,7,17H,1-2H3
InChIKeyAWBMSTIUCHHITE-UHFFFAOYSA-N
MW246.20 g/mol
LogP2.97
Rot. Bonds

About 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol

4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 14755361) has the molecular formula C12H10F4O and a molecular weight of 246.20 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
PubChem CID14755361
Molecular FormulaC12H10F4O
Molecular Weight246.20 g/mol
Exact Mass246.07
IUPAC Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H10F4O/c1-11(2,17)6-5-8-3-4-9(7-10(8)13)12(14,15)16/h3-4,7,17H,1-2H3
InChIKeyAWBMSTIUCHHITE-UHFFFAOYSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 52.97
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 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol (CID 14755361) is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is AWBMSTIUCHHITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O/c1-11(2,17)6-5-8-3-4-9(7-10(8)13)12(14,15)16/h3-4,7,17H,1-2H3.
What are the key properties of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol?
4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 246.20 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 14755361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).