3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol

C11H7F9O3 — CID 166738236

IUPAC3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol
SMILESOC(O)(COc1ccc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F9O3/c12-9(13,14)5-1-2-7(6(3-5)10(15,16)17)23-4-8(21,22)11(18,19)20/h1-3,21-22H,4H2
InChIKeyQWLYEAWPTFZENF-UHFFFAOYSA-N
MW358.16 g/mol
LogP3.35
Rot. Bonds3

About 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol

3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol (PubChem CID 166738236) has the molecular formula C11H7F9O3 and a molecular weight of 358.16 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol
PubChem CID166738236
Molecular FormulaC11H7F9O3
Molecular Weight358.16 g/mol
Exact Mass358.03
IUPAC Name3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol
SMILESOC(O)(COc1ccc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F9O3/c12-9(13,14)5-1-2-7(6(3-5)10(15,16)17)23-4-8(21,22)11(18,19)20/h1-3,21-22H,4H2
InChIKeyQWLYEAWPTFZENF-UHFFFAOYSA-N
XLogP3.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 53.35
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

1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751
4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenol
CID 166611037
[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid
CID 88588290
[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]methanamine
CID 43153637
2-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117373100
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
1,1,1-trifluoro-3-[2-fluoro-4-(trifluoromethyl)phenoxy]propan-2-ol
CID 156853269
3-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenoxy]methyl]pentan-3-ol
CID 114492086
2-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]acetic acid
CID 170999461
4-fluoro-1-[[4-fluoro-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607729
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
2-(3-hydroxypropoxy)-5-(trifluoromethyl)benzonitrile
CID 43153605

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol (CID 166738236) is 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol is OC(O)(COc1ccc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol?
The InChIKey is QWLYEAWPTFZENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O3/c12-9(13,14)5-1-2-7(6(3-5)10(15,16)17)23-4-8(21,22)11(18,19)20/h1-3,21-22H,4H2.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol?
3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol has a molecular weight of 358.16 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol is sourced from PubChem (CID 166738236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).