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

C16H26F6O2 — CID 58051827

IUPAC2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C16H26F6O2/c1-5-9(2)10-6-11(13(3,23)15(17,18)19)8-12(7-10)14(4,24)16(20,21)22/h9-12,23-24H,5-8H2,1-4H3
InChIKeyMKHMJTWCZJTMRW-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.69
Rot. Bonds4

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

2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 58051827) has the molecular formula C16H26F6O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
PubChem CID58051827
Molecular FormulaC16H26F6O2
Molecular Weight364.37 g/mol
Exact Mass364.18
IUPAC Name2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C16H26F6O2/c1-5-9(2)10-6-11(13(3,23)15(17,18)19)8-12(7-10)14(4,24)16(20,21)22/h9-12,23-24H,5-8H2,1-4H3
InChIKeyMKHMJTWCZJTMRW-UHFFFAOYSA-N
XLogP4.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol (CID 58051827) is 2-[3-butan-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-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol is CCC(C)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.
What is the InChIKey of 2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is MKHMJTWCZJTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F6O2/c1-5-9(2)10-6-11(13(3,23)15(17,18)19)8-12(7-10)14(4,24)16(20,21)22/h9-12,23-24H,5-8H2,1-4H3.
What are the key properties of 2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol?
2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 364.37 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58051827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).