2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine

C11H5ClF3N3O2 — CID 22060214

IUPAC2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1Nc1cc2c(F)c(F)c1OCO2
InChIInChI=1S/C11H5ClF3N3O2/c12-11-16-2-4(13)10(18-11)17-5-1-6-7(14)8(15)9(5)20-3-19-6/h1-2H,3H2,(H,16,17,18)
InChIKeyKMXWRJVIEVAACY-UHFFFAOYSA-N
MW303.63 g/mol
LogP3.02
Rot. Bonds2

About 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine

2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine (PubChem CID 22060214) has the molecular formula C11H5ClF3N3O2 and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine
PubChem CID22060214
Molecular FormulaC11H5ClF3N3O2
Molecular Weight303.63 g/mol
Exact Mass303.00
IUPAC Name2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1Nc1cc2c(F)c(F)c1OCO2
InChIInChI=1S/C11H5ClF3N3O2/c12-11-16-2-4(13)10(18-11)17-5-1-6-7(14)8(15)9(5)20-3-19-6/h1-2H,3H2,(H,16,17,18)
InChIKeyKMXWRJVIEVAACY-UHFFFAOYSA-N
XLogP3.02
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine (CID 22060214) is 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine is Fc1cnc(Cl)nc1Nc1cc2c(F)c(F)c1OCO2.
What is the InChIKey of 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is KMXWRJVIEVAACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3N3O2/c12-11-16-2-4(13)10(18-11)17-5-1-6-7(14)8(15)9(5)20-3-19-6/h1-2H,3H2,(H,16,17,18).
What are the key properties of 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 303.63 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 22060214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).