3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol

C18H27F3O — CID 23528264

IUPAC3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC1C(C)C2CC1C1C3CC(CC(C)(O)C(F)(F)F)C(C3)C21
InChIInChI=1S/C18H27F3O/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(3,22)18(19,20)21/h8-16,22H,4-7H2,1-3H3
InChIKeyIVADEPFIPSCHBU-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.50
Rot. Bonds2

About 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol

3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 23528264) has the molecular formula C18H27F3O and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID23528264
Molecular FormulaC18H27F3O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC1C(C)C2CC1C1C3CC(CC(C)(O)C(F)(F)F)C(C3)C21
InChIInChI=1S/C18H27F3O/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(3,22)18(19,20)21/h8-16,22H,4-7H2,1-3H3
InChIKeyIVADEPFIPSCHBU-UHFFFAOYSA-N
XLogP4.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.50
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 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol (CID 23528264) is 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol is CC1C(C)C2CC1C1C3CC(CC(C)(O)C(F)(F)F)C(C3)C21.
What is the InChIKey of 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is IVADEPFIPSCHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(3,22)18(19,20)21/h8-16,22H,4-7H2,1-3H3.
What are the key properties of 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol?
3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 316.41 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 23528264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).