ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H11F6N3O3 — CID 2808614

IUPACethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H11F6N3O3/c1-2-26-12(25)10-7-22-13(24-11(10)14(16,17)18)23-8-3-5-9(6-4-8)27-15(19,20)21/h3-7H,2H2,1H3,(H,22,23,24)
InChIKeyYQTMGPBZJSWIIT-UHFFFAOYSA-N
MW395.26 g/mol
LogP4.31
Rot. Bonds5

About ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808614) has the molecular formula C15H11F6N3O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808614
Molecular FormulaC15H11F6N3O3
Molecular Weight395.26 g/mol
Exact Mass395.07
IUPAC Nameethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H11F6N3O3/c1-2-26-12(25)10-7-22-13(24-11(10)14(16,17)18)23-8-3-5-9(6-4-8)27-15(19,20)21/h3-7H,2H2,1H3,(H,22,23,24)
InChIKeyYQTMGPBZJSWIIT-UHFFFAOYSA-N
XLogP4.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808614) is ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is YQTMGPBZJSWIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3O3/c1-2-26-12(25)10-7-22-13(24-11(10)14(16,17)18)23-8-3-5-9(6-4-8)27-15(19,20)21/h3-7H,2H2,1H3,(H,22,23,24).
What are the key properties of ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 395.26 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).