3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol

C19H33F3O — CID 123318411

IUPAC3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCCC(C)C1C2CC(CC2CC(C)(O)C(F)(F)F)C1C(C)(C)C
InChIInChI=1S/C19H33F3O/c1-7-11(2)15-14-9-12(16(15)17(3,4)5)8-13(14)10-18(6,23)19(20,21)22/h11-16,23H,7-10H2,1-6H3
InChIKeyCABDDFCEKYGOOE-UHFFFAOYSA-N
MW334.47 g/mol
LogP5.67
Rot. Bonds4

About 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol

3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 123318411) has the molecular formula C19H33F3O and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID123318411
Molecular FormulaC19H33F3O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCCC(C)C1C2CC(CC2CC(C)(O)C(F)(F)F)C1C(C)(C)C
InChIInChI=1S/C19H33F3O/c1-7-11(2)15-14-9-12(16(15)17(3,4)5)8-13(14)10-18(6,23)19(20,21)22/h11-16,23H,7-10H2,1-6H3
InChIKeyCABDDFCEKYGOOE-UHFFFAOYSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol (CID 123318411) is 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol is CCC(C)C1C2CC(CC2CC(C)(O)C(F)(F)F)C1C(C)(C)C.
What is the InChIKey of 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is CABDDFCEKYGOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O/c1-7-11(2)15-14-9-12(16(15)17(3,4)5)8-13(14)10-18(6,23)19(20,21)22/h11-16,23H,7-10H2,1-6H3.
What are the key properties of 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol?
3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 334.47 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 123318411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).