2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile

C7H4ClF3N4 — CID 22390672

IUPAC2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Cl)nc1NCC(F)(F)F
InChIInChI=1S/C7H4ClF3N4/c8-6-13-2-4(1-12)5(15-6)14-3-7(9,10)11/h2H,3H2,(H,13,14,15)
InChIKeyCTKRVIHFYPWMFX-UHFFFAOYSA-N
MW236.58 g/mol
LogP1.98
Rot. Bonds2

About 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile

2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile (PubChem CID 22390672) has the molecular formula C7H4ClF3N4 and a molecular weight of 236.58 g/mol. Its IUPAC name is 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
PubChem CID22390672
Molecular FormulaC7H4ClF3N4
Molecular Weight236.58 g/mol
Exact Mass236.01
IUPAC Name2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Cl)nc1NCC(F)(F)F
InChIInChI=1S/C7H4ClF3N4/c8-6-13-2-4(1-12)5(15-6)14-3-7(9,10)11/h2H,3H2,(H,13,14,15)
InChIKeyCTKRVIHFYPWMFX-UHFFFAOYSA-N
XLogP1.98
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.58
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile (CID 22390672) is 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile is N#Cc1cnc(Cl)nc1NCC(F)(F)F.
What is the InChIKey of 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile?
The InChIKey is CTKRVIHFYPWMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N4/c8-6-13-2-4(1-12)5(15-6)14-3-7(9,10)11/h2H,3H2,(H,13,14,15).
What are the key properties of 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile?
2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile has a molecular weight of 236.58 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22390672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).