1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol

C11H13F3O3 — CID 112612406

IUPAC1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol
SMILESCc1cccc(CO)c1OCC(O)C(F)(F)F
InChIInChI=1S/C11H13F3O3/c1-7-3-2-4-8(5-15)10(7)17-6-9(16)11(12,13)14/h2-4,9,15-16H,5-6H2,1H3
InChIKeyITSOKCNVWIOPSL-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.79
Rot. Bonds4

About 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol

1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol (PubChem CID 112612406) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol
PubChem CID112612406
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol
SMILESCc1cccc(CO)c1OCC(O)C(F)(F)F
InChIInChI=1S/C11H13F3O3/c1-7-3-2-4-8(5-15)10(7)17-6-9(16)11(12,13)14/h2-4,9,15-16H,5-6H2,1H3
InChIKeyITSOKCNVWIOPSL-UHFFFAOYSA-N
XLogP1.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(hydroxymethyl)-6-methylphenoxy]propane-1,2-diol
CID 112612371
[2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid
CID 171380777
3-[2-(hydroxymethyl)-6-methylphenoxy]butan-2-ol
CID 112612422
3-[2-(ethylaminomethyl)-6-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 112609565
3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 104665899
2-[2-(hydroxymethyl)-6-methylphenoxy]-N,N-dimethylacetamide
CID 112612351
[2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methanol
CID 112612503
(2-decoxy-3-methylphenyl)methanol
CID 115956202
1-[2-(aminomethyl)-6-methylphenoxy]propan-2-ol
CID 112607256
3-[2,4-dichloro-6-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900680
1,1,1-trifluoro-3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 115955288
2-[2-(hydroxymethyl)-6-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 112612258

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol (CID 112612406) is 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol is Cc1cccc(CO)c1OCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol?
The InChIKey is ITSOKCNVWIOPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-7-3-2-4-8(5-15)10(7)17-6-9(16)11(12,13)14/h2-4,9,15-16H,5-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol?
1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol has a molecular weight of 250.22 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol is sourced from PubChem (CID 112612406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).