3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol

C9H9F3O2 — CID 117294409

IUPAC3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol
SMILESCC(C)(O)c1c(O)c(F)cc(F)c1F
InChIInChI=1S/C9H9F3O2/c1-9(2,14)6-7(12)4(10)3-5(11)8(6)13/h3,13-14H,1-2H3
InChIKeyUXRVPHXMKKSCEX-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.04
Rot. Bonds1

About 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol

3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol (PubChem CID 117294409) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol.

Molecular Properties

Compound Name3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol
PubChem CID117294409
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol
SMILESCC(C)(O)c1c(O)c(F)cc(F)c1F
InChIInChI=1S/C9H9F3O2/c1-9(2,14)6-7(12)4(10)3-5(11)8(6)13/h3,13-14H,1-2H3
InChIKeyUXRVPHXMKKSCEX-UHFFFAOYSA-N
XLogP2.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3,6-difluoro-2-(2-hydroxypropan-2-yl)phenol
CID 117420953
2-(3-bromo-2,5,6-trifluorophenyl)propan-2-ol
CID 117113950
3-tert-butyl-4,5-difluorobenzene-1,2-diol
CID 87961156
2,4-difluoro-3-(2-hydroxypropan-2-yl)phenol
CID 117280993
4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol
CID 117307825
2-tert-butyl-1,3,4,5-tetrafluorobenzene;ethane
CID 155699837
2,3,4-trifluoro-6-methylphenol
CID 54304883
6-bromo-3,4-difluoro-2-(1-hydroxy-2-methylpropan-2-yl)phenol
CID 117451003
3,4,6-trifluoro-2-[2-(methylamino)ethyl]phenol
CID 117293117
ethane;fluoromethane;1,2,3,4,5-pentafluorobenzene
CID 165395755
4-fluoro-3-(2-hydroxypropan-2-yl)phenol
CID 84653712
ethane;3,4,5-trifluoro-2-methylphenol
CID 155691590

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol?
The IUPAC name of 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol (CID 117294409) is 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol.
What is the SMILES notation for 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol?
The canonical SMILES for 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol is CC(C)(O)c1c(O)c(F)cc(F)c1F.
What is the InChIKey of 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol?
The InChIKey is UXRVPHXMKKSCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-9(2,14)6-7(12)4(10)3-5(11)8(6)13/h3,13-14H,1-2H3.
What are the key properties of 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol?
3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol has a molecular weight of 206.16 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-2-(2-hydroxypropan-2-yl)phenol is sourced from PubChem (CID 117294409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).