ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

C8H6ClF3N2O2 — CID 2780355

IUPACethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3
InChIKeyUDDSDBJYAMHCCW-UHFFFAOYSA-N
MW254.59 g/mol
LogP2.33
Rot. Bonds2

About ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2780355) has the molecular formula C8H6ClF3N2O2 and a molecular weight of 254.59 g/mol. Its IUPAC name is ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2780355
Molecular FormulaC8H6ClF3N2O2
Molecular Weight254.59 g/mol
Exact Mass254.01
IUPAC Nameethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3
InChIKeyUDDSDBJYAMHCCW-UHFFFAOYSA-N
XLogP2.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2780355) is ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is UDDSDBJYAMHCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3.
What are the key properties of ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 254.59 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2780355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).