3,4,5-trifluorophenol

C6H3F3O — CID 2777943

IUPAC3,4,5-trifluorophenol
SMILESOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
InChIKeyZRTWIJKGTUGZJY-UHFFFAOYSA-N
MW148.08 g/mol
LogP1.81
Rot. Bonds

About 3,4,5-trifluorophenol

3,4,5-trifluorophenol (PubChem CID 2777943) has the molecular formula C6H3F3O and a molecular weight of 148.08 g/mol. Its IUPAC name is 3,4,5-trifluorophenol.

Molecular Properties

Compound Name3,4,5-trifluorophenol
PubChem CID2777943
Molecular FormulaC6H3F3O
Molecular Weight148.08 g/mol
Exact Mass148.01
IUPAC Name3,4,5-trifluorophenol
SMILESOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
InChIKeyZRTWIJKGTUGZJY-UHFFFAOYSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.08
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluorophenol?
The IUPAC name of 3,4,5-trifluorophenol (CID 2777943) is 3,4,5-trifluorophenol.
What is the SMILES notation for 3,4,5-trifluorophenol?
The canonical SMILES for 3,4,5-trifluorophenol is Oc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluorophenol?
The InChIKey is ZRTWIJKGTUGZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H.
What are the key properties of 3,4,5-trifluorophenol?
3,4,5-trifluorophenol has a molecular weight of 148.08 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluorophenol is sourced from PubChem (CID 2777943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).