6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid

C13H11F3O2 — CID 118040278

IUPAC6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid
SMILESO=C(O)C(C#CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H11F3O2/c14-13(15,16)11(12(17)18)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4,8H2,(H,17,18)
InChIKeyIQQMCPBOSONANE-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.89
Rot. Bonds3

About 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid

6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid (PubChem CID 118040278) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid.

Molecular Properties

Compound Name6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid
PubChem CID118040278
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid
SMILESO=C(O)C(C#CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H11F3O2/c14-13(15,16)11(12(17)18)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4,8H2,(H,17,18)
InChIKeyIQQMCPBOSONANE-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid?
The IUPAC name of 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid (CID 118040278) is 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid.
What is the SMILES notation for 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid?
The canonical SMILES for 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid is O=C(O)C(C#CCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid?
The InChIKey is IQQMCPBOSONANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2/c14-13(15,16)11(12(17)18)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4,8H2,(H,17,18).
What are the key properties of 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid?
6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid has a molecular weight of 256.22 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid is sourced from PubChem (CID 118040278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).