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

C21H10F17N3O — CID 18672832

IUPAC2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-methylphenol
SMILESCc1ccc(-n2nc3ccc(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)cc3n2)c(O)c1
InChIInChI=1S/C21H10F17N3O/c1-8-2-5-12(13(42)6-8)41-39-10-4-3-9(7-11(10)40-41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-7,42H,1H3
InChIKeyOFJIGJNYNZSMEY-UHFFFAOYSA-N
MW643.30 g/mol
LogP7.90
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-methylphenol

2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-methylphenol (PubChem CID 18672832) has the molecular formula C21H10F17N3O and a molecular weight of 643.30 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-methylphenol.

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-methylphenol
PubChem CID18672832
Molecular FormulaC21H10F17N3O
Molecular Weight643.30 g/mol
Exact Mass643.06
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-methylphenol
SMILESCc1ccc(-n2nc3ccc(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)cc3n2)c(O)c1
InChIInChI=1S/C21H10F17N3O/c1-8-2-5-12(13(42)6-8)41-39-10-4-3-9(7-11(10)40-41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-7,42H,1H3
InChIKeyOFJIGJNYNZSMEY-UHFFFAOYSA-N
XLogP7.90
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.30
LogP ≤ 57.90
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-methylphenol?
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-methylphenol (CID 18672832) 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-methylphenol.
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-methylphenol?
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-methylphenol is Cc1ccc(-n2nc3ccc(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)cc3n2)c(O)c1.
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-methylphenol?
The InChIKey is OFJIGJNYNZSMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F17N3O/c1-8-2-5-12(13(42)6-8)41-39-10-4-3-9(7-11(10)40-41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-7,42H,1H3.
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-methylphenol?
2-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzotriazol-2-yl]-5-methylphenol has a molecular weight of 643.30 g/mol, XLogP of 7.90, 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-methylphenol is sourced from PubChem (CID 18672832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).