2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol

C14H23F3O2 — CID 58051830

IUPAC2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)OC1CC2CC1C(C(C)(O)C(F)(F)F)C2
InChIInChI=1S/C14H23F3O2/c1-4-8(2)19-12-7-9-5-10(12)11(6-9)13(3,18)14(15,16)17/h8-12,18H,4-7H2,1-3H3
InChIKeyKIQVIIIZGATINC-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.53
Rot. Bonds4

About 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol

2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 58051830) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
PubChem CID58051830
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)OC1CC2CC1C(C(C)(O)C(F)(F)F)C2
InChIInChI=1S/C14H23F3O2/c1-4-8(2)19-12-7-9-5-10(12)11(6-9)13(3,18)14(15,16)17/h8-12,18H,4-7H2,1-3H3
InChIKeyKIQVIIIZGATINC-UHFFFAOYSA-N
XLogP3.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol (CID 58051830) is 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol is CCC(C)OC1CC2CC1C(C(C)(O)C(F)(F)F)C2.
What is the InChIKey of 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is KIQVIIIZGATINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-4-8(2)19-12-7-9-5-10(12)11(6-9)13(3,18)14(15,16)17/h8-12,18H,4-7H2,1-3H3.
What are the key properties of 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol?
2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 280.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58051830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).