3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol

C12H12F6O2 — CID 103147504

IUPAC3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F6O2/c13-11(14,15)7-20-6-5-10(19)8-3-1-2-4-9(8)12(16,17)18/h1-4,10,19H,5-7H2
InChIKeyPESWZWQMCGSISR-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.71
Rot. Bonds5

About 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol

3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 103147504) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID103147504
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F6O2/c13-11(14,15)7-20-6-5-10(19)8-3-1-2-4-9(8)12(16,17)18/h1-4,10,19H,5-7H2
InChIKeyPESWZWQMCGSISR-UHFFFAOYSA-N
XLogP3.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 105096259
1-(2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 55182098
3-methoxy-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 62802306
1-(2,3-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147543
(1R)-3-amino-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 96951616
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147546
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
2-aminooxy-1-[2-(trifluoromethyl)phenyl]ethanol
CID 105476954
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
4-methoxy-3-methyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 105096267
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 106762188

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol (CID 103147504) is 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol is OC(CCOCC(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is PESWZWQMCGSISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O2/c13-11(14,15)7-20-6-5-10(19)8-3-1-2-4-9(8)12(16,17)18/h1-4,10,19H,5-7H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol?
3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 103147504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).