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

C17H25F3O — CID 23528265

IUPAC3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol
SMILESCC1C(C)C2CC1C1C3CC(CC(O)C(F)(F)F)C(C3)C21
InChIInChI=1S/C17H25F3O/c1-7-8(2)12-6-11(7)15-10-3-9(13(4-10)16(12)15)5-14(21)17(18,19)20/h7-16,21H,3-6H2,1-2H3
InChIKeyMFGUCMWNQXZJFA-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.11
Rot. Bonds2

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

3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 23528265) has the molecular formula C17H25F3O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol
PubChem CID23528265
Molecular FormulaC17H25F3O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol
SMILESCC1C(C)C2CC1C1C3CC(CC(O)C(F)(F)F)C(C3)C21
InChIInChI=1S/C17H25F3O/c1-7-8(2)12-6-11(7)15-10-3-9(13(4-10)16(12)15)5-14(21)17(18,19)20/h7-16,21H,3-6H2,1-2H3
InChIKeyMFGUCMWNQXZJFA-UHFFFAOYSA-N
XLogP4.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.11
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-trifluoropropan-2-ol?
The IUPAC name of 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol (CID 23528265) is 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-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-trifluoropropan-2-ol?
The canonical SMILES for 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol is CC1C(C)C2CC1C1C3CC(CC(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-trifluoropropan-2-ol?
The InChIKey is MFGUCMWNQXZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O/c1-7-8(2)12-6-11(7)15-10-3-9(13(4-10)16(12)15)5-14(21)17(18,19)20/h7-16,21H,3-6H2,1-2H3.
What are the key properties of 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol?
3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 302.38 g/mol, XLogP of 4.11, 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-trifluoropropan-2-ol is sourced from PubChem (CID 23528265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).