2,2,2-trifluoro-1-phenylethane-1,1-diol

C8H7F3O2 — CID 14924416

IUPAC2,2,2-trifluoro-1-phenylethane-1,1-diol
SMILESOC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H7F3O2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5,12-13H
InChIKeyAPDULARNYREANX-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.39
Rot. Bonds1

About 2,2,2-trifluoro-1-phenylethane-1,1-diol

2,2,2-trifluoro-1-phenylethane-1,1-diol (PubChem CID 14924416) has the molecular formula C8H7F3O2 and a molecular weight of 192.14 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-phenylethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-phenylethane-1,1-diol
PubChem CID14924416
Molecular FormulaC8H7F3O2
Molecular Weight192.14 g/mol
Exact Mass192.04
IUPAC Name2,2,2-trifluoro-1-phenylethane-1,1-diol
SMILESOC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H7F3O2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5,12-13H
InChIKeyAPDULARNYREANX-UHFFFAOYSA-N
XLogP1.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-phenylethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-phenylethane-1,1-diol (CID 14924416) is 2,2,2-trifluoro-1-phenylethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-phenylethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-phenylethane-1,1-diol is OC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-phenylethane-1,1-diol?
The InChIKey is APDULARNYREANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5,12-13H.
What are the key properties of 2,2,2-trifluoro-1-phenylethane-1,1-diol?
2,2,2-trifluoro-1-phenylethane-1,1-diol has a molecular weight of 192.14 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-phenylethane-1,1-diol is sourced from PubChem (CID 14924416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).