7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate

C8H4F3N3O2 — CID 156770580

IUPAC7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1ncnc2[nH]ccc12)C(F)(F)F
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)7(15)16-6-4-1-2-12-5(4)13-3-14-6/h1-3H,(H,12,13,14)
InChIKeyZOXZQLJJNPKWSO-UHFFFAOYSA-N
MW231.13 g/mol
LogP1.43
Rot. Bonds1

About 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate

7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate (PubChem CID 156770580) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate
PubChem CID156770580
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Name7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1ncnc2[nH]ccc12)C(F)(F)F
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)7(15)16-6-4-1-2-12-5(4)13-3-14-6/h1-3H,(H,12,13,14)
InChIKeyZOXZQLJJNPKWSO-UHFFFAOYSA-N
XLogP1.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate?
The IUPAC name of 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate (CID 156770580) is 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate is O=C(Oc1ncnc2[nH]ccc12)C(F)(F)F.
What is the InChIKey of 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate?
The InChIKey is ZOXZQLJJNPKWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c9-8(10,11)7(15)16-6-4-1-2-12-5(4)13-3-14-6/h1-3H,(H,12,13,14).
What are the key properties of 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate?
7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate has a molecular weight of 231.13 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 156770580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).