(5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate

C12H15F3O2 — CID 91354935

IUPAC(5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CC1CC2C)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-6-3-9-4-8(6)5-10(9)17-11(16)7(2)12(13,14)15/h6,8-10H,2-5H2,1H3
InChIKeyOFCZOKPOJLBZLP-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.08
Rot. Bonds2

About (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate

(5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 91354935) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID91354935
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CC1CC2C)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-6-3-9-4-8(6)5-10(9)17-11(16)7(2)12(13,14)15/h6,8-10H,2-5H2,1H3
InChIKeyOFCZOKPOJLBZLP-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate 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 (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate (CID 91354935) is (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1CC2CC1CC2C)C(F)(F)F.
What is the InChIKey of (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OFCZOKPOJLBZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-6-3-9-4-8(6)5-10(9)17-11(16)7(2)12(13,14)15/h6,8-10H,2-5H2,1H3.
What are the key properties of (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate?
(5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 248.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 91354935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).