1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol

C12H15F3O3 — CID 78954021

IUPAC1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol
SMILESCc1ccc(OCC(O)C(F)(F)F)c([C@H](C)O)c1
InChIInChI=1S/C12H15F3O3/c1-7-3-4-10(9(5-7)8(2)16)18-6-11(17)12(13,14)15/h3-5,8,11,16-17H,6H2,1-2H3/t8-,11?/m0/s1
InChIKeyITVCTCOIVDTLES-YMNIQAILSA-N
MW264.24 g/mol
LogP2.35
Rot. Bonds4

About 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol

1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol (PubChem CID 78954021) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol
PubChem CID78954021
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol
SMILESCc1ccc(OCC(O)C(F)(F)F)c([C@H](C)O)c1
InChIInChI=1S/C12H15F3O3/c1-7-3-4-10(9(5-7)8(2)16)18-6-11(17)12(13,14)15/h3-5,8,11,16-17H,6H2,1-2H3/t8-,11?/m0/s1
InChIKeyITVCTCOIVDTLES-YMNIQAILSA-N
XLogP2.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,2-difluoroethoxy)-5-methylphenyl]ethanol
CID 60923086
1-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 64565484
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol
CID 82849372
1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone
CID 63902310
3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]-2-methylpropanamide
CID 55190954
1-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-3-methoxypropan-2-ol
CID 63928842
1-[2-(1-hydroxyethyl)-5-methylphenoxy]-3,3-dimethylbutan-2-ol
CID 114265286
1,1,1-trifluoro-3-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 113389652
1-[2-(3-methoxypropoxy)-5-methylphenyl]ethanol
CID 60925219
(1S)-1-[2-[(3,5-difluorophenyl)methoxy]-5-methylphenyl]ethanol
CID 105404171
(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78934280

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol (CID 78954021) is 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol is Cc1ccc(OCC(O)C(F)(F)F)c([C@H](C)O)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol?
The InChIKey is ITVCTCOIVDTLES-YMNIQAILSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-7-3-4-10(9(5-7)8(2)16)18-6-11(17)12(13,14)15/h3-5,8,11,16-17H,6H2,1-2H3/t8-,11?/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol?
1,1,1-trifluoro-3-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol has a molecular weight of 264.24 g/mol, XLogP of 2.35, 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-[(1S)-1-hydroxyethyl]-4-methylphenoxy]propan-2-ol is sourced from PubChem (CID 78954021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).