4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C12H5F4N3O — CID 135410298

IUPAC4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cc(C(F)(F)F)ccc2F)nc[nH]c1=O
InChIInChI=1S/C12H5F4N3O/c13-9-2-1-6(12(14,15)16)3-7(9)10-8(4-17)11(20)19-5-18-10/h1-3,5H,(H,18,19,20)
InChIKeyPLJODNXXIUYVHI-UHFFFAOYSA-N
MW283.18 g/mol
LogP2.47
Rot. Bonds1

About 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135410298) has the molecular formula C12H5F4N3O and a molecular weight of 283.18 g/mol. Its IUPAC name is 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135410298
Molecular FormulaC12H5F4N3O
Molecular Weight283.18 g/mol
Exact Mass283.04
IUPAC Name4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cc(C(F)(F)F)ccc2F)nc[nH]c1=O
InChIInChI=1S/C12H5F4N3O/c13-9-2-1-6(12(14,15)16)3-7(9)10-8(4-17)11(20)19-5-18-10/h1-3,5H,(H,18,19,20)
InChIKeyPLJODNXXIUYVHI-UHFFFAOYSA-N
XLogP2.47
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135410298) is 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cc(C(F)(F)F)ccc2F)nc[nH]c1=O.
What is the InChIKey of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PLJODNXXIUYVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4N3O/c13-9-2-1-6(12(14,15)16)3-7(9)10-8(4-17)11(20)19-5-18-10/h1-3,5H,(H,18,19,20).
What are the key properties of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 283.18 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135410298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).