2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C19H28F6O2 — CID 20771642

IUPAC2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC(OC1CCCCC1)OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H28F6O2/c1-12(26-16-5-3-2-4-6-16)27-17(18(20,21)22,19(23,24)25)11-15-10-13-7-8-14(15)9-13/h12-16H,2-11H2,1H3
InChIKeyUJQZUSZIHHPUNV-UHFFFAOYSA-N
MW402.42 g/mol
LogP6.39
Rot. Bonds6

About 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 20771642) has the molecular formula C19H28F6O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID20771642
Molecular FormulaC19H28F6O2
Molecular Weight402.42 g/mol
Exact Mass402.20
IUPAC Name2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC(OC1CCCCC1)OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H28F6O2/c1-12(26-16-5-3-2-4-6-16)27-17(18(20,21)22,19(23,24)25)11-15-10-13-7-8-14(15)9-13/h12-16H,2-11H2,1H3
InChIKeyUJQZUSZIHHPUNV-UHFFFAOYSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 18439565
5-[1,1,1,3,3,3-Hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743880
2-[2-[(2-Cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743913
2-[2-[(2-Cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743914
2-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobicyclo[2.2.1]heptane
CID 20743916
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]bicyclo[2.2.1]heptane
CID 20743923
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743924
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743925
2,3-Dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20743926
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743931
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743932
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 20771642) is 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is CC(OC1CCCCC1)OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is UJQZUSZIHHPUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O2/c1-12(26-16-5-3-2-4-6-16)27-17(18(20,21)22,19(23,24)25)11-15-10-13-7-8-14(15)9-13/h12-16H,2-11H2,1H3.
What are the key properties of 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 402.42 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclohexyloxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 20771642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).