1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol

C9H9F9O3 — CID 91235774

IUPAC1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol
SMILESOC1(C(F)(F)F)CC(O)(C(F)(F)F)CC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H9F9O3/c10-7(11,12)4(19)1-5(20,8(13,14)15)3-6(21,2-4)9(16,17)18/h19-21H,1-3H2
InChIKeyQHGURJKXMZLSJV-UHFFFAOYSA-N
MW336.15 g/mol
LogP2.05
Rot. Bonds

About 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol

1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol (PubChem CID 91235774) has the molecular formula C9H9F9O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol.

Molecular Properties

Compound Name1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol
PubChem CID91235774
Molecular FormulaC9H9F9O3
Molecular Weight336.15 g/mol
Exact Mass336.04
IUPAC Name1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol
SMILESOC1(C(F)(F)F)CC(O)(C(F)(F)F)CC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H9F9O3/c10-7(11,12)4(19)1-5(20,8(13,14)15)3-6(21,2-4)9(16,17)18/h19-21H,1-3H2
InChIKeyQHGURJKXMZLSJV-UHFFFAOYSA-N
XLogP2.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol?
The IUPAC name of 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol (CID 91235774) is 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol.
What is the SMILES notation for 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol?
The canonical SMILES for 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol is OC1(C(F)(F)F)CC(O)(C(F)(F)F)CC(O)(C(F)(F)F)C1.
What is the InChIKey of 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol?
The InChIKey is QHGURJKXMZLSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9O3/c10-7(11,12)4(19)1-5(20,8(13,14)15)3-6(21,2-4)9(16,17)18/h19-21H,1-3H2.
What are the key properties of 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol?
1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol has a molecular weight of 336.15 g/mol, XLogP of 2.05, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(trifluoromethyl)cyclohexane-1,3,5-triol is sourced from PubChem (CID 91235774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).