ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate

C11H11F6N3O2 — CID 118599295

IUPACethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1NCCC(F)(F)F
InChIInChI=1S/C11H11F6N3O2/c1-2-22-8(21)6-5-19-9(11(15,16)17)20-7(6)18-4-3-10(12,13)14/h5H,2-4H2,1H3,(H,18,19,20)
InChIKeyBAXINKMZJBIGHQ-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate

ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate (PubChem CID 118599295) has the molecular formula C11H11F6N3O2 and a molecular weight of 331.22 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate
PubChem CID118599295
Molecular FormulaC11H11F6N3O2
Molecular Weight331.22 g/mol
Exact Mass331.08
IUPAC Nameethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1NCCC(F)(F)F
InChIInChI=1S/C11H11F6N3O2/c1-2-22-8(21)6-5-19-9(11(15,16)17)20-7(6)18-4-3-10(12,13)14/h5H,2-4H2,1H3,(H,18,19,20)
InChIKeyBAXINKMZJBIGHQ-UHFFFAOYSA-N
XLogP3.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate (CID 118599295) is ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1NCCC(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate?
The InChIKey is BAXINKMZJBIGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N3O2/c1-2-22-8(21)6-5-19-9(11(15,16)17)20-7(6)18-4-3-10(12,13)14/h5H,2-4H2,1H3,(H,18,19,20).
What are the key properties of ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate?
ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate has a molecular weight of 331.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 118599295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).