1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol

C16H23F3O — CID 21049825

IUPAC1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol
SMILESCC1C(C)C2CC1C1C3CC(C(C(O)C(F)(F)F)C3)C21
InChIInChI=1S/C16H23F3O/c1-6-7(2)10-5-9(6)13-8-3-11(14(10)13)12(4-8)15(20)16(17,18)19/h6-15,20H,3-5H2,1-2H3
InChIKeyBGSPLICAVKPFEU-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.72
Rot. Bonds1

About 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol

1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol (PubChem CID 21049825) has the molecular formula C16H23F3O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol
PubChem CID21049825
Molecular FormulaC16H23F3O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol
SMILESCC1C(C)C2CC1C1C3CC(C(C(O)C(F)(F)F)C3)C21
InChIInChI=1S/C16H23F3O/c1-6-7(2)10-5-9(6)13-8-3-11(14(10)13)12(4-8)15(20)16(17,18)19/h6-15,20H,3-5H2,1-2H3
InChIKeyBGSPLICAVKPFEU-UHFFFAOYSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol (CID 21049825) is 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol is CC1C(C)C2CC1C1C3CC(C(C(O)C(F)(F)F)C3)C21.
What is the InChIKey of 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol?
The InChIKey is BGSPLICAVKPFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O/c1-6-7(2)10-5-9(6)13-8-3-11(14(10)13)12(4-8)15(20)16(17,18)19/h6-15,20H,3-5H2,1-2H3.
What are the key properties of 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol?
1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol has a molecular weight of 288.35 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 21049825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).