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

C15H21F9O3 — CID 23570067

IUPAC2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C15H21F9O3/c1-10(25,13(16,17)18)7-4-8(11(2,26)14(19,20)21)6-9(5-7)12(3,27)15(22,23)24/h7-9,25-27H,4-6H2,1-3H3
InChIKeyUHMFJWWBAAZAAT-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.96
Rot. Bonds3

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

2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 23570067) has the molecular formula C15H21F9O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
PubChem CID23570067
Molecular FormulaC15H21F9O3
Molecular Weight420.31 g/mol
Exact Mass420.13
IUPAC Name2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C15H21F9O3/c1-10(25,13(16,17)18)7-4-8(11(2,26)14(19,20)21)6-9(5-7)12(3,27)15(22,23)24/h7-9,25-27H,4-6H2,1-3H3
InChIKeyUHMFJWWBAAZAAT-UHFFFAOYSA-N
XLogP3.96
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol (CID 23570067) is 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol is CC(O)(C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UHMFJWWBAAZAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F9O3/c1-10(25,13(16,17)18)7-4-8(11(2,26)14(19,20)21)6-9(5-7)12(3,27)15(22,23)24/h7-9,25-27H,4-6H2,1-3H3.
What are the key properties of 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 420.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 23570067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).