[2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate

C14H8BrF3N2O3 — CID 87959172

IUPAC[2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Cc1ccnc(-c2ccc(Br)cc2)n1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H8BrF3N2O3/c15-9-3-1-8(2-4-9)12-19-6-5-10(20-12)7-11(21)23-13(22)14(16,17)18/h1-6H,7H2
InChIKeyJPIINTCAWOJXLC-UHFFFAOYSA-N
MW389.13 g/mol
LogP3.08
Rot. Bonds3

About [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate

[2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87959172) has the molecular formula C14H8BrF3N2O3 and a molecular weight of 389.13 g/mol. Its IUPAC name is [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87959172
Molecular FormulaC14H8BrF3N2O3
Molecular Weight389.13 g/mol
Exact Mass387.97
IUPAC Name[2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Cc1ccnc(-c2ccc(Br)cc2)n1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H8BrF3N2O3/c15-9-3-1-8(2-4-9)12-19-6-5-10(20-12)7-11(21)23-13(22)14(16,17)18/h1-6H,7H2
InChIKeyJPIINTCAWOJXLC-UHFFFAOYSA-N
XLogP3.08
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.13
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate (CID 87959172) is [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate is O=C(Cc1ccnc(-c2ccc(Br)cc2)n1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is JPIINTCAWOJXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O3/c15-9-3-1-8(2-4-9)12-19-6-5-10(20-12)7-11(21)23-13(22)14(16,17)18/h1-6H,7H2.
What are the key properties of [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 389.13 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87959172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).