ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate

C9H8BrF3N2O2 — CID 58431340

IUPACethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(CBr)nc(C(F)(F)F)n1
InChIInChI=1S/C9H8BrF3N2O2/c1-2-17-7(16)6-3-5(4-10)14-8(15-6)9(11,12)13/h3H,2,4H2,1H3
InChIKeyVDWKYJAKPKFAHJ-UHFFFAOYSA-N
MW313.07 g/mol
LogP2.57
Rot. Bonds3

About ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate

ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate (PubChem CID 58431340) has the molecular formula C9H8BrF3N2O2 and a molecular weight of 313.07 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate
PubChem CID58431340
Molecular FormulaC9H8BrF3N2O2
Molecular Weight313.07 g/mol
Exact Mass311.97
IUPAC Nameethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(CBr)nc(C(F)(F)F)n1
InChIInChI=1S/C9H8BrF3N2O2/c1-2-17-7(16)6-3-5(4-10)14-8(15-6)9(11,12)13/h3H,2,4H2,1H3
InChIKeyVDWKYJAKPKFAHJ-UHFFFAOYSA-N
XLogP2.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate (CID 58431340) is ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(CBr)nc(C(F)(F)F)n1.
What is the InChIKey of ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The InChIKey is VDWKYJAKPKFAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O2/c1-2-17-7(16)6-3-5(4-10)14-8(15-6)9(11,12)13/h3H,2,4H2,1H3.
What are the key properties of ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate?
ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate has a molecular weight of 313.07 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 58431340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).