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

C19H26F6O — CID 20771587

IUPAC4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H26F6O/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(26-3,18(20,21)22)19(23,24)25/h8-16H,4-7H2,1-3H3
InChIKeyHQTVGYPNIVPZLN-UHFFFAOYSA-N
MW384.40 g/mol
LogP5.70
Rot. Bonds3

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

4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20771587) has the molecular formula C19H26F6O and a molecular weight of 384.40 g/mol. Its IUPAC name is 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20771587
Molecular FormulaC19H26F6O
Molecular Weight384.40 g/mol
Exact Mass384.19
IUPAC Name4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H26F6O/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(26-3,18(20,21)22)19(23,24)25/h8-16H,4-7H2,1-3H3
InChIKeyHQTVGYPNIVPZLN-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.40
LogP ≤ 55.70
H-Bond Donors ≤ 50
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 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 20771587) is 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is COC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is HQTVGYPNIVPZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6O/c1-8-9(2)13-6-12(8)15-10-4-11(14(5-10)16(13)15)7-17(26-3,18(20,21)22)19(23,24)25/h8-16H,4-7H2,1-3H3.
What are the key properties of 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 384.40 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20771587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).