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

C18H24F12O4 — CID 58205868

IUPAC1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
SMILESCCC(OCOC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F12O4/c1-4-14(17(25,26)27,18(28,29)30)34-8-33-11-6-9(12(2,31)15(19,20)21)5-10(7-11)13(3,32)16(22,23)24/h9-11,31-32H,4-8H2,1-3H3
InChIKeyXYZCKOLZZKWZHH-UHFFFAOYSA-N
MW532.36 g/mol
LogP5.66
Rot. Bonds7

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

1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol (PubChem CID 58205868) has the molecular formula C18H24F12O4 and a molecular weight of 532.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
PubChem CID58205868
Molecular FormulaC18H24F12O4
Molecular Weight532.36 g/mol
Exact Mass532.15
IUPAC Name1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
SMILESCCC(OCOC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F12O4/c1-4-14(17(25,26)27,18(28,29)30)34-8-33-11-6-9(12(2,31)15(19,20)21)5-10(7-11)13(3,32)16(22,23)24/h9-11,31-32H,4-8H2,1-3H3
InChIKeyXYZCKOLZZKWZHH-UHFFFAOYSA-N
XLogP5.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.36
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol (CID 58205868) is 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol is CCC(OCOC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
The InChIKey is XYZCKOLZZKWZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F12O4/c1-4-14(17(25,26)27,18(28,29)30)34-8-33-11-6-9(12(2,31)15(19,20)21)5-10(7-11)13(3,32)16(22,23)24/h9-11,31-32H,4-8H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol has a molecular weight of 532.36 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol is sourced from PubChem (CID 58205868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).