[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate

C18H29F3O3 — CID 21361763

IUPAC[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
SMILESCC(C)OCCCC(OC(=O)C(F)(F)F)C1CC2CC1C(C)C2C
InChIInChI=1S/C18H29F3O3/c1-10(2)23-7-5-6-16(24-17(22)18(19,20)21)15-9-13-8-14(15)12(4)11(13)3/h10-16H,5-9H2,1-4H3
InChIKeyAAEQYCWJLKGLFB-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.59
Rot. Bonds7

About [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate

[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate (PubChem CID 21361763) has the molecular formula C18H29F3O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
PubChem CID21361763
Molecular FormulaC18H29F3O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
SMILESCC(C)OCCCC(OC(=O)C(F)(F)F)C1CC2CC1C(C)C2C
InChIInChI=1S/C18H29F3O3/c1-10(2)23-7-5-6-16(24-17(22)18(19,20)21)15-9-13-8-14(15)12(4)11(13)3/h10-16H,5-9H2,1-4H3
InChIKeyAAEQYCWJLKGLFB-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate 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-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate (CID 21361763) is [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate is CC(C)OCCCC(OC(=O)C(F)(F)F)C1CC2CC1C(C)C2C.
What is the InChIKey of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate?
The InChIKey is AAEQYCWJLKGLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O3/c1-10(2)23-7-5-6-16(24-17(22)18(19,20)21)15-9-13-8-14(15)12(4)11(13)3/h10-16H,5-9H2,1-4H3.
What are the key properties of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate?
[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate has a molecular weight of 350.42 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 21361763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).