1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol

C13H20F6O3 — CID 88892526

IUPAC1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
SMILESCOC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C13H20F6O3/c1-10(20,12(14,15)16)7-4-8(6-9(5-7)22-3)11(2,21)13(17,18)19/h7-9,20-21H,4-6H2,1-3H3
InChIKeyFNDFSFJSSWWPQF-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.04
Rot. Bonds3

About 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol

1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol (PubChem CID 88892526) has the molecular formula C13H20F6O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
PubChem CID88892526
Molecular FormulaC13H20F6O3
Molecular Weight338.29 g/mol
Exact Mass338.13
IUPAC Name1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
SMILESCOC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C13H20F6O3/c1-10(20,12(14,15)16)7-4-8(6-9(5-7)22-3)11(2,21)13(17,18)19/h7-9,20-21H,4-6H2,1-3H3
InChIKeyFNDFSFJSSWWPQF-UHFFFAOYSA-N
XLogP3.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol (CID 88892526) is 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol is COC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.
What is the InChIKey of 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol?
The InChIKey is FNDFSFJSSWWPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O3/c1-10(20,12(14,15)16)7-4-8(6-9(5-7)22-3)11(2,21)13(17,18)19/h7-9,20-21H,4-6H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol?
1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol has a molecular weight of 338.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-methoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol is sourced from PubChem (CID 88892526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).