2,3,6-trifluoro-5-propan-2-ylphenol

C9H9F3O — CID 58359018

IUPAC2,3,6-trifluoro-5-propan-2-ylphenol
SMILESCC(C)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C9H9F3O/c1-4(2)5-3-6(10)8(12)9(13)7(5)11/h3-4,13H,1-2H3
InChIKeyFTIQYYOEYOCSBK-UHFFFAOYSA-N
MW190.16 g/mol
LogP2.93
Rot. Bonds1

About 2,3,6-trifluoro-5-propan-2-ylphenol

2,3,6-trifluoro-5-propan-2-ylphenol (PubChem CID 58359018) has the molecular formula C9H9F3O and a molecular weight of 190.16 g/mol. Its IUPAC name is 2,3,6-trifluoro-5-propan-2-ylphenol.

Molecular Properties

Compound Name2,3,6-trifluoro-5-propan-2-ylphenol
PubChem CID58359018
Molecular FormulaC9H9F3O
Molecular Weight190.16 g/mol
Exact Mass190.06
IUPAC Name2,3,6-trifluoro-5-propan-2-ylphenol
SMILESCC(C)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C9H9F3O/c1-4(2)5-3-6(10)8(12)9(13)7(5)11/h3-4,13H,1-2H3
InChIKeyFTIQYYOEYOCSBK-UHFFFAOYSA-N
XLogP2.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-5-propan-2-ylphenol?
The IUPAC name of 2,3,6-trifluoro-5-propan-2-ylphenol (CID 58359018) is 2,3,6-trifluoro-5-propan-2-ylphenol.
What is the SMILES notation for 2,3,6-trifluoro-5-propan-2-ylphenol?
The canonical SMILES for 2,3,6-trifluoro-5-propan-2-ylphenol is CC(C)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of 2,3,6-trifluoro-5-propan-2-ylphenol?
The InChIKey is FTIQYYOEYOCSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O/c1-4(2)5-3-6(10)8(12)9(13)7(5)11/h3-4,13H,1-2H3.
What are the key properties of 2,3,6-trifluoro-5-propan-2-ylphenol?
2,3,6-trifluoro-5-propan-2-ylphenol has a molecular weight of 190.16 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-5-propan-2-ylphenol is sourced from PubChem (CID 58359018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).