4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol

C17H10F10O2 — CID 154343948

IUPAC4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H10F10O2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(29)8-4-10/h1-8,28-29H
InChIKeyKXRGDUZAFUZUSM-UHFFFAOYSA-N
MW436.25 g/mol
LogP5.78
Rot. Bonds4

About 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol

4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol (PubChem CID 154343948) has the molecular formula C17H10F10O2 and a molecular weight of 436.25 g/mol. Its IUPAC name is 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol.

Molecular Properties

Compound Name4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol
PubChem CID154343948
Molecular FormulaC17H10F10O2
Molecular Weight436.25 g/mol
Exact Mass436.05
IUPAC Name4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H10F10O2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(29)8-4-10/h1-8,28-29H
InChIKeyKXRGDUZAFUZUSM-UHFFFAOYSA-N
XLogP5.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.25
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol?
The IUPAC name of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol (CID 154343948) is 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol.
What is the SMILES notation for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol?
The canonical SMILES for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol is Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol?
The InChIKey is KXRGDUZAFUZUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F10O2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(29)8-4-10/h1-8,28-29H.
What are the key properties of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol?
4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol has a molecular weight of 436.25 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol is sourced from PubChem (CID 154343948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).