1-phenyl-2-(trifluoromethoxy)propane-1,1-diol

C10H11F3O3 — CID 141388332

IUPAC1-phenyl-2-(trifluoromethoxy)propane-1,1-diol
SMILESCC(OC(F)(F)F)C(O)(O)c1ccccc1
InChIInChI=1S/C10H11F3O3/c1-7(16-10(11,12)13)9(14,15)8-5-3-2-4-6-8/h2-7,14-15H,1H3
InChIKeyLTJUGJZZBVGFMO-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.75
Rot. Bonds3

About 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol

1-phenyl-2-(trifluoromethoxy)propane-1,1-diol (PubChem CID 141388332) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol.

Molecular Properties

Compound Name1-phenyl-2-(trifluoromethoxy)propane-1,1-diol
PubChem CID141388332
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name1-phenyl-2-(trifluoromethoxy)propane-1,1-diol
SMILESCC(OC(F)(F)F)C(O)(O)c1ccccc1
InChIInChI=1S/C10H11F3O3/c1-7(16-10(11,12)13)9(14,15)8-5-3-2-4-6-8/h2-7,14-15H,1H3
InChIKeyLTJUGJZZBVGFMO-UHFFFAOYSA-N
XLogP1.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-1,1,1-trifluoro-3-(methylamino)-2-phenylbutan-2-ol
CID 134960749
1,1-difluoro-1-phenylpropan-2-ol
CID 23235127
3-methyl-2-phenylpentan-2-ol
CID 13024634
(2R,3R)-3-(methylamino)-2-phenylbutan-2-ol
CID 89263226
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
1-(trifluoromethoxy)propylbenzene
CID 174717015
3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol
CID 175119768
(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide
CID 132934571
propan-2-ol;trifluoromethoxybenzene
CID 161029707
1,1,1,3,3,4,4,4-octafluoro-2-phenylbutan-2-ol
CID 14401239
2-[dihydroxy(phenyl)methyl]propanedioic acid
CID 67817052
(2R,3R)-1,1,1-trifluoro-2-phenyl-3-pyridin-2-ylbutan-2-ol
CID 125488796

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol?
The IUPAC name of 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol (CID 141388332) is 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol.
What is the SMILES notation for 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol?
The canonical SMILES for 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol is CC(OC(F)(F)F)C(O)(O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol?
The InChIKey is LTJUGJZZBVGFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3/c1-7(16-10(11,12)13)9(14,15)8-5-3-2-4-6-8/h2-7,14-15H,1H3.
What are the key properties of 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol?
1-phenyl-2-(trifluoromethoxy)propane-1,1-diol has a molecular weight of 236.19 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(trifluoromethoxy)propane-1,1-diol is sourced from PubChem (CID 141388332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).