4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane

C19H29F3 — CID 20770051

IUPAC4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1C(C)C2CC1C1C3CC(CC(C)(C)C(F)(F)F)C(C3)C21
InChIInChI=1S/C19H29F3/c1-9-10(2)14-7-13(9)16-11-5-12(15(6-11)17(14)16)8-18(3,4)19(20,21)22/h9-17H,5-8H2,1-4H3
InChIKeyLZJSONVOUNMYNS-UHFFFAOYSA-N
MW314.44 g/mol
LogP5.78
Rot. Bonds2

About 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane

4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20770051) has the molecular formula C19H29F3 and a molecular weight of 314.44 g/mol. Its IUPAC name is 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20770051
Molecular FormulaC19H29F3
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1C(C)C2CC1C1C3CC(CC(C)(C)C(F)(F)F)C(C3)C21
InChIInChI=1S/C19H29F3/c1-9-10(2)14-7-13(9)16-11-5-12(15(6-11)17(14)16)8-18(3,4)19(20,21)22/h9-17H,5-8H2,1-4H3
InChIKeyLZJSONVOUNMYNS-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.44
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane (CID 20770051) is 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane is CC1C(C)C2CC1C1C3CC(CC(C)(C)C(F)(F)F)C(C3)C21.
What is the InChIKey of 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is LZJSONVOUNMYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3/c1-9-10(2)14-7-13(9)16-11-5-12(15(6-11)17(14)16)8-18(3,4)19(20,21)22/h9-17H,5-8H2,1-4H3.
What are the key properties of 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 314.44 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20770051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).