2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate

C13H19F3O2 — CID 21063663

IUPAC2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-3-12(2,13(14,15)16)11(17)18-10-7-8-4-5-9(10)6-8/h8-10H,3-7H2,1-2H3
InChIKeyLFCXAASNIOSMMY-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.70
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate

2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063663) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063663
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-3-12(2,13(14,15)16)11(17)18-10-7-8-4-5-9(10)6-8/h8-10H,3-7H2,1-2H3
InChIKeyLFCXAASNIOSMMY-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(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 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate (CID 21063663) is 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is LFCXAASNIOSMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-3-12(2,13(14,15)16)11(17)18-10-7-8-4-5-9(10)6-8/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate?
2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 264.29 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).