[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate

C16H13F11O3 — CID 156763423

IUPAC[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F11O3/c1-8(28)30-10-6-4-3-5-9(10)11(2,29)7-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-6,29H,7H2,1-2H3
InChIKeyYEUZJCIKLSDWIY-UHFFFAOYSA-N
MW462.26 g/mol
LogP5.31
Rot. Bonds7

About [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate

[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate (PubChem CID 156763423) has the molecular formula C16H13F11O3 and a molecular weight of 462.26 g/mol. Its IUPAC name is [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
PubChem CID156763423
Molecular FormulaC16H13F11O3
Molecular Weight462.26 g/mol
Exact Mass462.07
IUPAC Name[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F11O3/c1-8(28)30-10-6-4-3-5-9(10)11(2,29)7-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-6,29H,7H2,1-2H3
InChIKeyYEUZJCIKLSDWIY-UHFFFAOYSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.26
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]undecan-2-ol
CID 156764401
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate
CID 162347349
2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764751
4,4,5,5,6,6,6-heptafluoro-2-(2-propan-2-yloxyphenyl)hexan-2-ol
CID 156764380
[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
CID 156763880
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-(4-fluorophenyl)nonan-2-ol
CID 156764661
[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] propanoate
CID 19089422
1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
CID 156765653
[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
CID 122589207
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
CID 162348113
2-(2-butan-2-yloxyphenyl)-4,4,5,5,5-pentafluoropentan-2-ol
CID 156764378

Frequently Asked Questions

What is the IUPAC name of [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate?
The IUPAC name of [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate (CID 156763423) is [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate is CC(=O)Oc1ccccc1C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate?
The InChIKey is YEUZJCIKLSDWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F11O3/c1-8(28)30-10-6-4-3-5-9(10)11(2,29)7-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-6,29H,7H2,1-2H3.
What are the key properties of [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate?
[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate has a molecular weight of 462.26 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate is sourced from PubChem (CID 156763423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).