propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate

C16H10Cl2F6N2O3 — CID 21270698

IUPACpropan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-n2c(Cl)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C16H10Cl2F6N2O3/c1-6(2)29-13(28)7-3-10(9(19)4-8(7)17)26-12(27)5-11(25-14(26)18)15(20,21)16(22,23)24/h3-6H,1-2H3
InChIKeyCFFPSLOMCUTCAP-UHFFFAOYSA-N
MW463.16 g/mol
LogP4.90
Rot. Bonds4

About propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate

propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate (PubChem CID 21270698) has the molecular formula C16H10Cl2F6N2O3 and a molecular weight of 463.16 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
PubChem CID21270698
Molecular FormulaC16H10Cl2F6N2O3
Molecular Weight463.16 g/mol
Exact Mass462.00
IUPAC Namepropan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-n2c(Cl)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C16H10Cl2F6N2O3/c1-6(2)29-13(28)7-3-10(9(19)4-8(7)17)26-12(27)5-11(25-14(26)18)15(20,21)16(22,23)24/h3-6H,1-2H3
InChIKeyCFFPSLOMCUTCAP-UHFFFAOYSA-N
XLogP4.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.16
LogP ≤ 54.90
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 propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate (CID 21270698) is propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate is CC(C)OC(=O)c1cc(-n2c(Cl)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The InChIKey is CFFPSLOMCUTCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F6N2O3/c1-6(2)29-13(28)7-3-10(9(19)4-8(7)17)26-12(27)5-11(25-14(26)18)15(20,21)16(22,23)24/h3-6H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate?
propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate has a molecular weight of 463.16 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate is sourced from PubChem (CID 21270698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).