3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol

C15H21F3O — CID 88872600

IUPAC3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC=C1C(=CC)C2CC1CC2CC(C)(O)C(F)(F)F
InChIInChI=1S/C15H21F3O/c1-4-11-9-6-10(13(7-9)12(11)5-2)8-14(3,19)15(16,17)18/h4-5,9-10,13,19H,6-8H2,1-3H3
InChIKeyIAHVQWASFFABMK-UHFFFAOYSA-N
MW274.33 g/mol
LogP4.24
Rot. Bonds2

About 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol

3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 88872600) has the molecular formula C15H21F3O and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID88872600
Molecular FormulaC15H21F3O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC=C1C(=CC)C2CC1CC2CC(C)(O)C(F)(F)F
InChIInChI=1S/C15H21F3O/c1-4-11-9-6-10(13(7-9)12(11)5-2)8-14(3,19)15(16,17)18/h4-5,9-10,13,19H,6-8H2,1-3H3
InChIKeyIAHVQWASFFABMK-UHFFFAOYSA-N
XLogP4.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol (CID 88872600) is 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol is CC=C1C(=CC)C2CC1CC2CC(C)(O)C(F)(F)F.
What is the InChIKey of 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is IAHVQWASFFABMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O/c1-4-11-9-6-10(13(7-9)12(11)5-2)8-14(3,19)15(16,17)18/h4-5,9-10,13,19H,6-8H2,1-3H3.
What are the key properties of 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol?
3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 274.33 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 88872600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).