4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

About 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20771670) has the molecular formula C20H28F6O and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name	4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID	20771670
Molecular Formula	C20H28F6O
Molecular Weight	398.43 g/mol
Exact Mass	398.20
IUPAC Name	4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILES	CC(C)(C)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C20H28F6O/c1-17(2,3)27-18(19(21,22)23,20(24,25)26)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h10-16H,4-9H2,1-3H3
InChIKey	VLGPADLBPSQMIG-UHFFFAOYSA-N
XLogP	6.37
TPSA	9.23 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?

The IUPAC name of 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 20771670) is 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

What is the SMILES notation for 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?

The canonical SMILES for 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is CC(C)(C)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?

The InChIKey is VLGPADLBPSQMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O/c1-17(2,3)27-18(19(21,22)23,20(24,25)26)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h10-16H,4-9H2,1-3H3.

What are the key properties of 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?

4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 398.43 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20771670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).