3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane

C12H16F8O2 — CID 20770041

IUPAC3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane
SMILESCCC1(F)CC(OCOC)(C(F)(F)F)C(F)(F)C1C(C)(F)F
InChIInChI=1S/C12H16F8O2/c1-4-9(15)5-10(12(18,19)20,22-6-21-3)11(16,17)7(9)8(2,13)14/h7H,4-6H2,1-3H3
InChIKeyKCGVMSBRHZNRAB-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.34
Rot. Bonds5

About 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane

3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane (PubChem CID 20770041) has the molecular formula C12H16F8O2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane
PubChem CID20770041
Molecular FormulaC12H16F8O2
Molecular Weight344.24 g/mol
Exact Mass344.10
IUPAC Name3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane
SMILESCCC1(F)CC(OCOC)(C(F)(F)F)C(F)(F)C1C(C)(F)F
InChIInChI=1S/C12H16F8O2/c1-4-9(15)5-10(12(18,19)20,22-6-21-3)11(16,17)7(9)8(2,13)14/h7H,4-6H2,1-3H3
InChIKeyKCGVMSBRHZNRAB-UHFFFAOYSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.34
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-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane?
The IUPAC name of 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane (CID 20770041) is 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane is CCC1(F)CC(OCOC)(C(F)(F)F)C(F)(F)C1C(C)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane?
The InChIKey is KCGVMSBRHZNRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8O2/c1-4-9(15)5-10(12(18,19)20,22-6-21-3)11(16,17)7(9)8(2,13)14/h7H,4-6H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane?
3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane has a molecular weight of 344.24 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(methoxymethoxy)-1-(trifluoromethyl)cyclopentane is sourced from PubChem (CID 20770041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).