5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine

C12H12ClF3N2O — CID 114205284

IUPAC5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(C2CC3CCC2O3)ncc1CCl
InChIInChI=1S/C12H12ClF3N2O/c13-4-6-5-17-11(18-10(6)12(14,15)16)8-3-7-1-2-9(8)19-7/h5,7-9H,1-4H2
InChIKeyMTXPWPZHUMYMAY-UHFFFAOYSA-N
MW292.69 g/mol
LogP3.27
Rot. Bonds2

About 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine

5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine (PubChem CID 114205284) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine
PubChem CID114205284
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(C2CC3CCC2O3)ncc1CCl
InChIInChI=1S/C12H12ClF3N2O/c13-4-6-5-17-11(18-10(6)12(14,15)16)8-3-7-1-2-9(8)19-7/h5,7-9H,1-4H2
InChIKeyMTXPWPZHUMYMAY-UHFFFAOYSA-N
XLogP3.27
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine (CID 114205284) is 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1nc(C2CC3CCC2O3)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is MTXPWPZHUMYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O/c13-4-6-5-17-11(18-10(6)12(14,15)16)8-3-7-1-2-9(8)19-7/h5,7-9H,1-4H2.
What are the key properties of 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine?
5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 292.69 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114205284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).