3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

C10H9F5O3 — CID 79887799

IUPAC3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESOCc1cc(F)c(OCC(O)C(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F5O3/c11-6-1-5(3-16)2-7(12)9(6)18-4-8(17)10(13,14)15/h1-2,8,16-17H,3-4H2
InChIKeyWMURUSTXKGRNHF-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.76
Rot. Bonds4

About 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol

3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 79887799) has the molecular formula C10H9F5O3 and a molecular weight of 272.17 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID79887799
Molecular FormulaC10H9F5O3
Molecular Weight272.17 g/mol
Exact Mass272.05
IUPAC Name3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESOCc1cc(F)c(OCC(O)C(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F5O3/c11-6-1-5(3-16)2-7(12)9(6)18-4-8(17)10(13,14)15/h1-2,8,16-17H,3-4H2
InChIKeyWMURUSTXKGRNHF-UHFFFAOYSA-N
XLogP1.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 79888258
2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1-phenylethanol
CID 79887645
3-[2,4-dichloro-6-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900680
6-[2,6-difluoro-4-(hydroxymethyl)phenoxy]hexan-1-ol
CID 107704167
1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol
CID 112612406
3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]propanamide
CID 79888639
[3,5-difluoro-4-[(4-iodophenyl)methoxy]phenyl]methanol
CID 79888019
1,1,1-trifluoro-3-[2-fluoro-4-(methylaminomethyl)phenoxy]propan-2-ol
CID 107686792
2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-N-propan-2-ylacetamide
CID 79888347
[4-(2-bromoprop-2-enoxy)-3,5-difluorophenyl]methanol
CID 79887877
3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 107688661
3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 104665899

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol (CID 79887799) is 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is OCc1cc(F)c(OCC(O)C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WMURUSTXKGRNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O3/c11-6-1-5(3-16)2-7(12)9(6)18-4-8(17)10(13,14)15/h1-2,8,16-17H,3-4H2.
What are the key properties of 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 272.17 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 79887799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).