[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate

C12H10F6N2O3 — CID 166004474

IUPAC[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(C(F)(F)F)cnc1OC1CCNC1)C(F)(F)F
InChIInChI=1S/C12H10F6N2O3/c13-11(14,15)6-3-8(23-10(21)12(16,17)18)9(20-4-6)22-7-1-2-19-5-7/h3-4,7,19H,1-2,5H2
InChIKeyQJYDRAVFJPCZTQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.31
Rot. Bonds3

About [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate

[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 166004474) has the molecular formula C12H10F6N2O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID166004474
Molecular FormulaC12H10F6N2O3
Molecular Weight344.21 g/mol
Exact Mass344.06
IUPAC Name[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(C(F)(F)F)cnc1OC1CCNC1)C(F)(F)F
InChIInChI=1S/C12H10F6N2O3/c13-11(14,15)6-3-8(23-10(21)12(16,17)18)9(20-4-6)22-7-1-2-19-5-7/h3-4,7,19H,1-2,5H2
InChIKeyQJYDRAVFJPCZTQ-UHFFFAOYSA-N
XLogP2.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate (CID 166004474) is [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate is O=C(Oc1cc(C(F)(F)F)cnc1OC1CCNC1)C(F)(F)F.
What is the InChIKey of [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is QJYDRAVFJPCZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N2O3/c13-11(14,15)6-3-8(23-10(21)12(16,17)18)9(20-4-6)22-7-1-2-19-5-7/h3-4,7,19H,1-2,5H2.
What are the key properties of [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate?
[2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 344.21 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pyrrolidin-3-yloxy-5-(trifluoromethyl)-3-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166004474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).