N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide

C12H7ClF3N3O2 — CID 136947803

IUPACN-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(Cl)cc1-c1cc(=O)[nH]cn1)C(F)(F)F
InChIInChI=1S/C12H7ClF3N3O2/c13-6-1-2-8(19-11(21)12(14,15)16)7(3-6)9-4-10(20)18-5-17-9/h1-5H,(H,19,21)(H,17,18,20)
InChIKeyIEZZIEVSQIQPOL-UHFFFAOYSA-N
MW317.65 g/mol
LogP2.59
Rot. Bonds2

About N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide

N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 136947803) has the molecular formula C12H7ClF3N3O2 and a molecular weight of 317.65 g/mol. Its IUPAC name is N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID136947803
Molecular FormulaC12H7ClF3N3O2
Molecular Weight317.65 g/mol
Exact Mass317.02
IUPAC NameN-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(Cl)cc1-c1cc(=O)[nH]cn1)C(F)(F)F
InChIInChI=1S/C12H7ClF3N3O2/c13-6-1-2-8(19-11(21)12(14,15)16)7(3-6)9-4-10(20)18-5-17-9/h1-5H,(H,19,21)(H,17,18,20)
InChIKeyIEZZIEVSQIQPOL-UHFFFAOYSA-N
XLogP2.59
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide (CID 136947803) is N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(Cl)cc1-c1cc(=O)[nH]cn1)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is IEZZIEVSQIQPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2/c13-6-1-2-8(19-11(21)12(14,15)16)7(3-6)9-4-10(20)18-5-17-9/h1-5H,(H,19,21)(H,17,18,20).
What are the key properties of N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 317.65 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 136947803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).