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

C27H40F12O4 — CID 58330636

IUPAC2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C27H40F12O4/c1-19(2,13-7-15(20(3,40)24(28,29)30)11-16(8-13)21(4,41)25(31,32)33)14-9-17(22(5,42)26(34,35)36)12-18(10-14)23(6,43)27(37,38)39/h13-18,40-43H,7-12H2,1-6H3
InChIKeyBUVALRJCCHHWPR-UHFFFAOYSA-N
MW656.59 g/mol
LogP7.33
Rot. Bonds6

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

2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 58330636) has the molecular formula C27H40F12O4 and a molecular weight of 656.59 g/mol. Its IUPAC name is 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
PubChem CID58330636
Molecular FormulaC27H40F12O4
Molecular Weight656.59 g/mol
Exact Mass656.27
IUPAC Name2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C27H40F12O4/c1-19(2,13-7-15(20(3,40)24(28,29)30)11-16(8-13)21(4,41)25(31,32)33)14-9-17(22(5,42)26(34,35)36)12-18(10-14)23(6,43)27(37,38)39/h13-18,40-43H,7-12H2,1-6H3
InChIKeyBUVALRJCCHHWPR-UHFFFAOYSA-N
XLogP7.33
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol (CID 58330636) is 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol is CC(C)(C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.
What is the InChIKey of 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BUVALRJCCHHWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F12O4/c1-19(2,13-7-15(20(3,40)24(28,29)30)11-16(8-13)21(4,41)25(31,32)33)14-9-17(22(5,42)26(34,35)36)12-18(10-14)23(6,43)27(37,38)39/h13-18,40-43H,7-12H2,1-6H3.
What are the key properties of 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 656.59 g/mol, XLogP of 7.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58330636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).