2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole

C20H6F14N2O2 — CID 22764963

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nc2cc(-c3ccc4oc(C(F)(F)C(F)(F)C(F)(F)F)nc4c3)ccc2o1
InChIInChI=1S/C20H6F14N2O2/c21-15(22,17(25,26)19(29,30)31)13-35-9-5-7(1-3-11(9)37-13)8-2-4-12-10(6-8)36-14(38-12)16(23,24)18(27,28)20(32,33)34/h1-6H
InChIKeyGYMMLSZICQPFQW-UHFFFAOYSA-N
MW572.25 g/mol
LogP8.21
Rot. Bonds5

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole

2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole (PubChem CID 22764963) has the molecular formula C20H6F14N2O2 and a molecular weight of 572.25 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole
PubChem CID22764963
Molecular FormulaC20H6F14N2O2
Molecular Weight572.25 g/mol
Exact Mass572.02
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nc2cc(-c3ccc4oc(C(F)(F)C(F)(F)C(F)(F)F)nc4c3)ccc2o1
InChIInChI=1S/C20H6F14N2O2/c21-15(22,17(25,26)19(29,30)31)13-35-9-5-7(1-3-11(9)37-13)8-2-4-12-10(6-8)36-14(38-12)16(23,24)18(27,28)20(32,33)34/h1-6H
InChIKeyGYMMLSZICQPFQW-UHFFFAOYSA-N
XLogP8.21
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.25
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole (CID 22764963) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole is FC(F)(F)C(F)(F)C(F)(F)c1nc2cc(-c3ccc4oc(C(F)(F)C(F)(F)C(F)(F)F)nc4c3)ccc2o1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole?
The InChIKey is GYMMLSZICQPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6F14N2O2/c21-15(22,17(25,26)19(29,30)31)13-35-9-5-7(1-3-11(9)37-13)8-2-4-12-10(6-8)36-14(38-12)16(23,24)18(27,28)20(32,33)34/h1-6H.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole has a molecular weight of 572.25 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 22764963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).