3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole

C10Cl3F15N2O — CID 12036959

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C10Cl3F15N2O/c11-4(12,13)2-29-1(30-31-2)3(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28
InChIKeyZXHDOBBHADENDH-UHFFFAOYSA-N
MW555.45 g/mol
LogP6.73
Rot. Bonds6

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole (PubChem CID 12036959) has the molecular formula C10Cl3F15N2O and a molecular weight of 555.45 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole
PubChem CID12036959
Molecular FormulaC10Cl3F15N2O
Molecular Weight555.45 g/mol
Exact Mass553.88
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C10Cl3F15N2O/c11-4(12,13)2-29-1(30-31-2)3(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28
InChIKeyZXHDOBBHADENDH-UHFFFAOYSA-N
XLogP6.73
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.45
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole (CID 12036959) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1noc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The InChIKey is ZXHDOBBHADENDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10Cl3F15N2O/c11-4(12,13)2-29-1(30-31-2)3(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole has a molecular weight of 555.45 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 12036959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).