3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane

C21H29F9O2 — CID 20756290

IUPAC3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC(C2)C1CC(OC(OC1CCCCC1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H29F9O2/c1-17(2)13-9-8-12(10-13)15(17)11-18(20(25,26)27,21(28,29)30)32-16(19(22,23)24)31-14-6-4-3-5-7-14/h12-16H,3-11H2,1-2H3
InChIKeyAKUJOLGAVQEKLN-UHFFFAOYSA-N
MW484.44 g/mol
LogP7.57
Rot. Bonds6

About 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane

3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane (PubChem CID 20756290) has the molecular formula C21H29F9O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
PubChem CID20756290
Molecular FormulaC21H29F9O2
Molecular Weight484.44 g/mol
Exact Mass484.20
IUPAC Name3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC(C2)C1CC(OC(OC1CCCCC1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H29F9O2/c1-17(2)13-9-8-12(10-13)15(17)11-18(20(25,26)27,21(28,29)30)32-16(19(22,23)24)31-14-6-4-3-5-7-14/h12-16H,3-11H2,1-2H3
InChIKeyAKUJOLGAVQEKLN-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane (CID 20756290) is 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC(C2)C1CC(OC(OC1CCCCC1)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The InChIKey is AKUJOLGAVQEKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F9O2/c1-17(2)13-9-8-12(10-13)15(17)11-18(20(25,26)27,21(28,29)30)32-16(19(22,23)24)31-14-6-4-3-5-7-14/h12-16H,3-11H2,1-2H3.
What are the key properties of 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane?
3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane has a molecular weight of 484.44 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20756290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).