[4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol

C12H12F6O3 — CID 63320753

IUPAC[4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol
SMILESOCc1ccc(OCCOCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F6O3/c13-11(14,15)7-20-3-4-21-10-2-1-8(6-19)5-9(10)12(16,17)18/h1-2,5,19H,3-4,6-7H2
InChIKeyFHVDKPCQANNYAD-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.16
Rot. Bonds6

About [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol

[4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol (PubChem CID 63320753) has the molecular formula C12H12F6O3 and a molecular weight of 318.21 g/mol. Its IUPAC name is [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol
PubChem CID63320753
Molecular FormulaC12H12F6O3
Molecular Weight318.21 g/mol
Exact Mass318.07
IUPAC Name[4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol
SMILESOCc1ccc(OCCOCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F6O3/c13-11(14,15)7-20-3-4-21-10-2-1-8(6-19)5-9(10)12(16,17)18/h1-2,5,19H,3-4,6-7H2
InChIKeyFHVDKPCQANNYAD-UHFFFAOYSA-N
XLogP3.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 106705149
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226
[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
CID 107690662
[4-(3-methylbut-2-enoxy)-3-(trifluoromethyl)phenyl]methanol
CID 55204148
[4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320707
[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate
CID 139533131
[4-(cyclopentylmethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320664
[4-[2-(1-methylpyrazol-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]methanol
CID 103003528
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490859
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
[4-(1,2-oxazol-4-ylmethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320802
2-[2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethoxy]ethanol
CID 61071627

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol (CID 63320753) is [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol is OCc1ccc(OCCOCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol?
The InChIKey is FHVDKPCQANNYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O3/c13-11(14,15)7-20-3-4-21-10-2-1-8(6-19)5-9(10)12(16,17)18/h1-2,5,19H,3-4,6-7H2.
What are the key properties of [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol?
[4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol has a molecular weight of 318.21 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 63320753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).