5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole

C13H8F5NO — CID 134260940

IUPAC5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole
SMILESCC1CC(c2cc3c4c(c2)C(F)(F)C4(F)C3(F)F)=NO1
InChIInChI=1S/C13H8F5NO/c1-5-2-9(19-20-5)6-3-7-10-8(4-6)13(17,18)11(10,14)12(7,15)16/h3-5H,2H2,1H3
InChIKeyNATSEROZWCNXAE-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.58
Rot. Bonds1

About 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole

5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole (PubChem CID 134260940) has the molecular formula C13H8F5NO and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole
PubChem CID134260940
Molecular FormulaC13H8F5NO
Molecular Weight289.20 g/mol
Exact Mass289.05
IUPAC Name5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole
SMILESCC1CC(c2cc3c4c(c2)C(F)(F)C4(F)C3(F)F)=NO1
InChIInChI=1S/C13H8F5NO/c1-5-2-9(19-20-5)6-3-7-10-8(4-6)13(17,18)11(10,14)12(7,15)16/h3-5H,2H2,1H3
InChIKeyNATSEROZWCNXAE-UHFFFAOYSA-N
XLogP3.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole (CID 134260940) is 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole is CC1CC(c2cc3c4c(c2)C(F)(F)C4(F)C3(F)F)=NO1.
What is the InChIKey of 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is NATSEROZWCNXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO/c1-5-2-9(19-20-5)6-3-7-10-8(4-6)13(17,18)11(10,14)12(7,15)16/h3-5H,2H2,1H3.
What are the key properties of 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole?
5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 289.20 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,3,4,4-pentafluoro-7-tricyclo[3.3.1.03,9]nona-1(8),5(9),6-trienyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 134260940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).