4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol

C18H13F9O2 — CID 22465771

IUPAC4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol
SMILESOc1ccc(-c2ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F9O2/c19-15(20,16(21,22)17(23,24)18(25,26)27)9-10-29-14-7-3-12(4-8-14)11-1-5-13(28)6-2-11/h1-8,28H,9-10H2
InChIKeyULZYMTLUIODWFF-UHFFFAOYSA-N
MW432.28 g/mol
LogP6.30
Rot. Bonds7

About 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol

4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol (PubChem CID 22465771) has the molecular formula C18H13F9O2 and a molecular weight of 432.28 g/mol. Its IUPAC name is 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol.

Molecular Properties

Compound Name4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol
PubChem CID22465771
Molecular FormulaC18H13F9O2
Molecular Weight432.28 g/mol
Exact Mass432.08
IUPAC Name4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol
SMILESOc1ccc(-c2ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F9O2/c19-15(20,16(21,22)17(23,24)18(25,26)27)9-10-29-14-7-3-12(4-8-14)11-1-5-13(28)6-2-11/h1-8,28H,9-10H2
InChIKeyULZYMTLUIODWFF-UHFFFAOYSA-N
XLogP6.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.28
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol
CID 54382893
1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene
CID 98455863
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol
CID 18448872
11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
CID 101418978
1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-[4-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]phenyl]phenyl]methanimine
CID 102041852
4-[2,3-difluoro-4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]phenol
CID 87739962
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol
CID 88959663
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol
CID 10391986
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101148784

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol?
The IUPAC name of 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol (CID 22465771) is 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol.
What is the SMILES notation for 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol?
The canonical SMILES for 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol is Oc1ccc(-c2ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol?
The InChIKey is ULZYMTLUIODWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F9O2/c19-15(20,16(21,22)17(23,24)18(25,26)27)9-10-29-14-7-3-12(4-8-14)11-1-5-13(28)6-2-11/h1-8,28H,9-10H2.
What are the key properties of 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol?
4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol has a molecular weight of 432.28 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol is sourced from PubChem (CID 22465771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).