4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol

C20H15F11O2 — CID 87739962

IUPAC4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol
SMILESOc1ccc(-c2ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C20H15F11O2/c21-15-13(11-3-5-12(32)6-4-11)7-8-14(16(15)22)33-10-2-1-9-17(23,24)18(25,26)19(27,28)20(29,30)31/h3-8,32H,1-2,9-10H2
InChIKeyVQJDNPSRUJNDGK-UHFFFAOYSA-N
MW496.32 g/mol
LogP7.35
Rot. Bonds9

About 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol

4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol (PubChem CID 87739962) has the molecular formula C20H15F11O2 and a molecular weight of 496.32 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol.

Molecular Properties

Compound Name4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol
PubChem CID87739962
Molecular FormulaC20H15F11O2
Molecular Weight496.32 g/mol
Exact Mass496.09
IUPAC Name4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol
SMILESOc1ccc(-c2ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C20H15F11O2/c21-15-13(11-3-5-12(32)6-4-11)7-8-14(16(15)22)33-10-2-1-9-17(23,24)18(25,26)19(27,28)20(29,30)31/h3-8,32H,1-2,9-10H2
InChIKeyVQJDNPSRUJNDGK-UHFFFAOYSA-N
XLogP7.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene
CID 87738995
4-[2,3-difluoro-4-(3-trimethylsilylpropoxy)phenyl]phenol
CID 122393627
3-[4-[4-(2,3-dihydroxypropoxy)-2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadecoxy)phenyl]phenoxy]propane-1,2-diol
CID 101228540
4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol
CID 22465771
4-[4-[4-[(2,3-difluoro-4-pent-4-enoxyphenyl)methoxy]phenyl]-2,3-difluorophenyl]phenol
CID 143908952
4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol
CID 54382893
3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
CID 101023715
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol
CID 18448872
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-propoxybenzene
CID 145339830
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol?
The IUPAC name of 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol (CID 87739962) is 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol.
What is the SMILES notation for 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol?
The canonical SMILES for 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol is Oc1ccc(-c2ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol?
The InChIKey is VQJDNPSRUJNDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F11O2/c21-15-13(11-3-5-12(32)6-4-11)7-8-14(16(15)22)33-10-2-1-9-17(23,24)18(25,26)19(27,28)20(29,30)31/h3-8,32H,1-2,9-10H2.
What are the key properties of 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol?
4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol has a molecular weight of 496.32 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol is sourced from PubChem (CID 87739962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).