4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol

C28H28F6O3 — CID 118156756

IUPAC4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol
SMILESCCCCCC(CC(F)(c1ccc(O)cc1)C(F)(F)C(F)(F)F)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C28H28F6O3/c1-2-3-4-17-25(19-5-11-22(35)12-6-19,20-7-13-23(36)14-8-20)18-26(29,27(30,31)28(32,33)34)21-9-15-24(37)16-10-21/h5-16,35-37H,2-4,17-18H2,1H3
InChIKeyXYSLHDIHTGTZKF-UHFFFAOYSA-N
MW526.52 g/mol
LogP8.12
Rot. Bonds10

About 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol

4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol (PubChem CID 118156756) has the molecular formula C28H28F6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol.

Molecular Properties

Compound Name4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol
PubChem CID118156756
Molecular FormulaC28H28F6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol
SMILESCCCCCC(CC(F)(c1ccc(O)cc1)C(F)(F)C(F)(F)F)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C28H28F6O3/c1-2-3-4-17-25(19-5-11-22(35)12-6-19,20-7-13-23(36)14-8-20)18-26(29,27(30,31)28(32,33)34)21-9-15-24(37)16-10-21/h5-16,35-37H,2-4,17-18H2,1H3
InChIKeyXYSLHDIHTGTZKF-UHFFFAOYSA-N
XLogP8.12
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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4-[1-chloro-1-(4-hydroxyphenyl)hexyl]phenol
CID 142671500
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acetaldehyde;4-(2-methylheptan-2-yl)phenol
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4-(2-phenyloctan-2-yl)phenol
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CID 141310981
4-[1-(4-hydroxyphenyl)-1-[4-[3-(4-hydroxyphenyl)hexan-3-yl]phenyl]ethyl]phenol
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CID 175286085

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol?
The IUPAC name of 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol (CID 118156756) is 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol.
What is the SMILES notation for 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol?
The canonical SMILES for 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol is CCCCCC(CC(F)(c1ccc(O)cc1)C(F)(F)C(F)(F)F)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol?
The InChIKey is XYSLHDIHTGTZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O3/c1-2-3-4-17-25(19-5-11-22(35)12-6-19,20-7-13-23(36)14-8-20)18-26(29,27(30,31)28(32,33)34)21-9-15-24(37)16-10-21/h5-16,35-37H,2-4,17-18H2,1H3.
What are the key properties of 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol?
4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol has a molecular weight of 526.52 g/mol, XLogP of 8.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol is sourced from PubChem (CID 118156756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).