1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C19H28F6O4 — CID 58621770

IUPAC1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(C)OC(=O)CC(OCC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H28F6O4/c1-5-27-12(4)29-16(26)8-17(18(20,21)22,19(23,24)25)28-9-14-6-13-7-15(14)11(3)10(13)2/h10-15H,5-9H2,1-4H3
InChIKeyRPYYJIQWCCYCJI-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.11
Rot. Bonds8

About 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 58621770) has the molecular formula C19H28F6O4 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
PubChem CID58621770
Molecular FormulaC19H28F6O4
Molecular Weight434.42 g/mol
Exact Mass434.19
IUPAC Name1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(C)OC(=O)CC(OCC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H28F6O4/c1-5-27-12(4)29-16(26)8-17(18(20,21)22,19(23,24)25)28-9-14-6-13-7-15(14)11(3)10(13)2/h10-15H,5-9H2,1-4H3
InChIKeyRPYYJIQWCCYCJI-UHFFFAOYSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (CID 58621770) is 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is CCOC(C)OC(=O)CC(OCC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The InChIKey is RPYYJIQWCCYCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O4/c1-5-27-12(4)29-16(26)8-17(18(20,21)22,19(23,24)25)28-9-14-6-13-7-15(14)11(3)10(13)2/h10-15H,5-9H2,1-4H3.
What are the key properties of 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 434.42 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 58621770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).