2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile

C11H4ClF5N4S — CID 90688995

IUPAC2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(c1ccnc(Cl)n1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C11H4ClF5N4S/c12-9-19-2-1-6(20-9)5(3-18)8-21-7(4-22-8)10(13,14)11(15,16)17/h1-2,4-5H
InChIKeyBTNNZIBRBOOUBB-UHFFFAOYSA-N
MW354.69 g/mol
LogP3.90
Rot. Bonds3

About 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile

2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 90688995) has the molecular formula C11H4ClF5N4S and a molecular weight of 354.69 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID90688995
Molecular FormulaC11H4ClF5N4S
Molecular Weight354.69 g/mol
Exact Mass353.98
IUPAC Name2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(c1ccnc(Cl)n1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C11H4ClF5N4S/c12-9-19-2-1-6(20-9)5(3-18)8-21-7(4-22-8)10(13,14)11(15,16)17/h1-2,4-5H
InChIKeyBTNNZIBRBOOUBB-UHFFFAOYSA-N
XLogP3.90
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.69
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile (CID 90688995) is 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile is N#CC(c1ccnc(Cl)n1)c1nc(C(F)(F)C(F)(F)F)cs1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is BTNNZIBRBOOUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF5N4S/c12-9-19-2-1-6(20-9)5(3-18)8-21-7(4-22-8)10(13,14)11(15,16)17/h1-2,4-5H.
What are the key properties of 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 354.69 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-4-yl)-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 90688995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).