2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate

C12H19FO2 — CID 21063664

IUPAC2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C12H19FO2/c1-3-12(2,13)11(14)15-10-7-8-4-5-9(10)6-8/h8-10H,3-7H2,1-2H3
InChIKeyFJJFVGDQKWHIFQ-UHFFFAOYSA-N
MW214.28 g/mol
LogP2.86
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate

2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate (PubChem CID 21063664) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate
PubChem CID21063664
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C12H19FO2/c1-3-12(2,13)11(14)15-10-7-8-4-5-9(10)6-8/h8-10H,3-7H2,1-2H3
InChIKeyFJJFVGDQKWHIFQ-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate 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-fluoro-2-methylbutanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate (CID 21063664) is 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate?
The InChIKey is FJJFVGDQKWHIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-3-12(2,13)11(14)15-10-7-8-4-5-9(10)6-8/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate?
2-bicyclo[2.2.1]heptanyl 2-fluoro-2-methylbutanoate has a molecular weight of 214.28 g/mol, XLogP of 2.86, 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-fluoro-2-methylbutanoate is sourced from PubChem (CID 21063664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).