ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate

C10H10ClF3N2O2 — CID 102973367

IUPACethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC(F)(F)F)nc1CCl
InChIInChI=1S/C10H10ClF3N2O2/c1-2-18-9(17)6-5-15-8(3-10(12,13)14)16-7(6)4-11/h5H,2-4H2,1H3
InChIKeyULQIIKWLLHXEOA-UHFFFAOYSA-N
MW282.65 g/mol
LogP2.50
Rot. Bonds4

About ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate (PubChem CID 102973367) has the molecular formula C10H10ClF3N2O2 and a molecular weight of 282.65 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
PubChem CID102973367
Molecular FormulaC10H10ClF3N2O2
Molecular Weight282.65 g/mol
Exact Mass282.04
IUPAC Nameethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC(F)(F)F)nc1CCl
InChIInChI=1S/C10H10ClF3N2O2/c1-2-18-9(17)6-5-15-8(3-10(12,13)14)16-7(6)4-11/h5H,2-4H2,1H3
InChIKeyULQIIKWLLHXEOA-UHFFFAOYSA-N
XLogP2.50
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 102973414
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate
CID 102972902
ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973439
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
CID 102973323
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679497
ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679962
ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
CID 102973448
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate (CID 102973367) is ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC(F)(F)F)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate?
The InChIKey is ULQIIKWLLHXEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2/c1-2-18-9(17)6-5-15-8(3-10(12,13)14)16-7(6)4-11/h5H,2-4H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate has a molecular weight of 282.65 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).