4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile

C6H2ClF3N4 — CID 89355539

IUPAC4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)ncnc1NC(F)(F)F
InChIInChI=1S/C6H2ClF3N4/c7-4-3(1-11)5(13-2-12-4)14-6(8,9)10/h2H,(H,12,13,14)
InChIKeyZGALOCJBXFSAHI-UHFFFAOYSA-N
MW222.56 g/mol
LogP1.93
Rot. Bonds1

About 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile

4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile (PubChem CID 89355539) has the molecular formula C6H2ClF3N4 and a molecular weight of 222.56 g/mol. Its IUPAC name is 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile
PubChem CID89355539
Molecular FormulaC6H2ClF3N4
Molecular Weight222.56 g/mol
Exact Mass221.99
IUPAC Name4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)ncnc1NC(F)(F)F
InChIInChI=1S/C6H2ClF3N4/c7-4-3(1-11)5(13-2-12-4)14-6(8,9)10/h2H,(H,12,13,14)
InChIKeyZGALOCJBXFSAHI-UHFFFAOYSA-N
XLogP1.93
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.56
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile (CID 89355539) is 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile is N#Cc1c(Cl)ncnc1NC(F)(F)F.
What is the InChIKey of 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile?
The InChIKey is ZGALOCJBXFSAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF3N4/c7-4-3(1-11)5(13-2-12-4)14-6(8,9)10/h2H,(H,12,13,14).
What are the key properties of 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile?
4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile has a molecular weight of 222.56 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(trifluoromethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 89355539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).