4-(4,4,4-trifluorobut-2-ynyl)benzoic acid

C11H7F3O2 — CID 165348708

IUPAC4-(4,4,4-trifluorobut-2-ynyl)benzoic acid
SMILESO=C(O)c1ccc(CC#CC(F)(F)F)cc1
InChIInChI=1S/C11H7F3O2/c12-11(13,14)7-1-2-8-3-5-9(6-4-8)10(15)16/h3-6H,2H2,(H,15,16)
InChIKeySGBFIOOYXHTQAS-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.49
Rot. Bonds2

About 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid

4-(4,4,4-trifluorobut-2-ynyl)benzoic acid (PubChem CID 165348708) has the molecular formula C11H7F3O2 and a molecular weight of 228.17 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobut-2-ynyl)benzoic acid
PubChem CID165348708
Molecular FormulaC11H7F3O2
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Name4-(4,4,4-trifluorobut-2-ynyl)benzoic acid
SMILESO=C(O)c1ccc(CC#CC(F)(F)F)cc1
InChIInChI=1S/C11H7F3O2/c12-11(13,14)7-1-2-8-3-5-9(6-4-8)10(15)16/h3-6H,2H2,(H,15,16)
InChIKeySGBFIOOYXHTQAS-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.49
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-(4,4,4-trifluorobut-2-ynyl)benzoic acid?
The IUPAC name of 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid (CID 165348708) is 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid?
The canonical SMILES for 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid is O=C(O)c1ccc(CC#CC(F)(F)F)cc1.
What is the InChIKey of 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid?
The InChIKey is SGBFIOOYXHTQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O2/c12-11(13,14)7-1-2-8-3-5-9(6-4-8)10(15)16/h3-6H,2H2,(H,15,16).
What are the key properties of 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid?
4-(4,4,4-trifluorobut-2-ynyl)benzoic acid has a molecular weight of 228.17 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobut-2-ynyl)benzoic acid is sourced from PubChem (CID 165348708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).