2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C16H26F6O2 — CID 23570035

IUPAC2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)C1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H26F6O2/c1-12(2,3)9-6-10(13(4,5)23)8-11(7-9)14(24,15(17,18)19)16(20,21)22/h9-11,23-24H,6-8H2,1-5H3
InChIKeyNSZHOPWKSCXHNV-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.69
Rot. Bonds2

About 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 23570035) has the molecular formula C16H26F6O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID23570035
Molecular FormulaC16H26F6O2
Molecular Weight364.37 g/mol
Exact Mass364.18
IUPAC Name2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)C1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H26F6O2/c1-12(2,3)9-6-10(13(4,5)23)8-11(7-9)14(24,15(17,18)19)16(20,21)22/h9-11,23-24H,6-8H2,1-5H3
InChIKeyNSZHOPWKSCXHNV-UHFFFAOYSA-N
XLogP4.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 23570035) is 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)(C)C1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NSZHOPWKSCXHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F6O2/c1-12(2,3)9-6-10(13(4,5)23)8-11(7-9)14(24,15(17,18)19)16(20,21)22/h9-11,23-24H,6-8H2,1-5H3.
What are the key properties of 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 364.37 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 23570035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).