1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol

C12H12F6O2 — CID 3063984

IUPAC1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol
SMILESOC(Cc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c13-11(14,15)10(20,12(16,17)18)7-9(19)6-8-4-2-1-3-5-8/h1-5,9,19-20H,6-7H2
InChIKeyYXJIPDGYMFBWAF-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.84
Rot. Bonds4

About 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol

1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol (PubChem CID 3063984) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol.

Molecular Properties

Compound Name1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol
PubChem CID3063984
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol
SMILESOC(Cc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c13-11(14,15)10(20,12(16,17)18)7-9(19)6-8-4-2-1-3-5-8/h1-5,9,19-20H,6-7H2
InChIKeyYXJIPDGYMFBWAF-UHFFFAOYSA-N
XLogP2.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol?
The IUPAC name of 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol (CID 3063984) is 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol.
What is the SMILES notation for 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol?
The canonical SMILES for 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol is OC(Cc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol?
The InChIKey is YXJIPDGYMFBWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O2/c13-11(14,15)10(20,12(16,17)18)7-9(19)6-8-4-2-1-3-5-8/h1-5,9,19-20H,6-7H2.
What are the key properties of 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol?
1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol has a molecular weight of 302.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-phenyl-2-(trifluoromethyl)pentane-2,4-diol is sourced from PubChem (CID 3063984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).