3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol

C21H12F8N2O — CID 3338355

IUPAC3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol
SMILESOc1ccc(/N=N/c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c(F)c1
InChIInChI=1S/C21H12F8N2O/c22-17-11-16(32)9-10-18(17)31-30-15-7-3-13(4-8-15)12-1-5-14(6-2-12)19(23,24)20(25,26)21(27,28)29/h1-11,32H/b31-30+
InChIKeyBGKKRNFDWGTOGR-NVQSTNCTSA-N
MW460.32 g/mol
LogP7.90
Rot. Bonds5

About 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol

3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol (PubChem CID 3338355) has the molecular formula C21H12F8N2O and a molecular weight of 460.32 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol
PubChem CID3338355
Molecular FormulaC21H12F8N2O
Molecular Weight460.32 g/mol
Exact Mass460.08
IUPAC Name3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol
SMILESOc1ccc(/N=N/c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c(F)c1
InChIInChI=1S/C21H12F8N2O/c22-17-11-16(32)9-10-18(17)31-30-15-7-3-13(4-8-15)12-1-5-14(6-2-12)19(23,24)20(25,26)21(27,28)29/h1-11,32H/b31-30+
InChIKeyBGKKRNFDWGTOGR-NVQSTNCTSA-N
XLogP7.90
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol?
The IUPAC name of 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol (CID 3338355) is 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol.
What is the SMILES notation for 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol?
The canonical SMILES for 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol is Oc1ccc(/N=N/c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol?
The InChIKey is BGKKRNFDWGTOGR-NVQSTNCTSA-N. The full InChI is InChI=1S/C21H12F8N2O/c22-17-11-16(32)9-10-18(17)31-30-15-7-3-13(4-8-15)12-1-5-14(6-2-12)19(23,24)20(25,26)21(27,28)29/h1-11,32H/b31-30+.
What are the key properties of 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol?
3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol has a molecular weight of 460.32 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]diazenyl]phenol is sourced from PubChem (CID 3338355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).