2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol

C21H7F20N3O — CID 18672822

IUPAC2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-n1nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2n1
InChIInChI=1S/C21H7F20N3O/c22-13(23,15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)41)7-1-3-9-10(5-7)43-44(42-9)11-4-2-8(6-12(11)45)14(24,25)26/h1-6,45H
InChIKeyJIEQAPXAJTUMCP-UHFFFAOYSA-N
MW697.27 g/mol
LogP8.61
Rot. Bonds8

About 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol

2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol (PubChem CID 18672822) has the molecular formula C21H7F20N3O and a molecular weight of 697.27 g/mol. Its IUPAC name is 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol
PubChem CID18672822
Molecular FormulaC21H7F20N3O
Molecular Weight697.27 g/mol
Exact Mass697.03
IUPAC Name2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-n1nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2n1
InChIInChI=1S/C21H7F20N3O/c22-13(23,15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)41)7-1-3-9-10(5-7)43-44(42-9)11-4-2-8(6-12(11)45)14(24,25)26/h1-6,45H
InChIKeyJIEQAPXAJTUMCP-UHFFFAOYSA-N
XLogP8.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.27
LogP ≤ 58.61
H-Bond Donors ≤ 51
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-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol (CID 18672822) is 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-n1nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2n1.
What is the InChIKey of 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol?
The InChIKey is JIEQAPXAJTUMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7F20N3O/c22-13(23,15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)41)7-1-3-9-10(5-7)43-44(42-9)11-4-2-8(6-12(11)45)14(24,25)26/h1-6,45H.
What are the key properties of 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol?
2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol has a molecular weight of 697.27 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 18672822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).