[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate

C15H13F9O3 — CID 156763880

IUPAC[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H13F9O3/c1-8(25)27-10-5-3-4-9(6-10)11(2,26)7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,26H,7H2,1-2H3
InChIKeyRPACDUPXXZPOAB-UHFFFAOYSA-N
MW412.25 g/mol
LogP4.68
Rot. Bonds6

About [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate

[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate (PubChem CID 156763880) has the molecular formula C15H13F9O3 and a molecular weight of 412.25 g/mol. Its IUPAC name is [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
PubChem CID156763880
Molecular FormulaC15H13F9O3
Molecular Weight412.25 g/mol
Exact Mass412.07
IUPAC Name[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H13F9O3/c1-8(25)27-10-5-3-4-9(6-10)11(2,26)7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,26H,7H2,1-2H3
InChIKeyRPACDUPXXZPOAB-UHFFFAOYSA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 54.68
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'}

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Related Compounds

2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
CID 156765720
2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764472
2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 156764046
[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
CID 156763423
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
CID 146010600
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-(4-fluorophenyl)nonan-2-ol
CID 156764661
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
[3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
CID 87064360
2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764771
4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol
CID 156764671

Frequently Asked Questions

What is the IUPAC name of [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate?
The IUPAC name of [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate (CID 156763880) is [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate?
The canonical SMILES for [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate is CC(=O)Oc1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate?
The InChIKey is RPACDUPXXZPOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F9O3/c1-8(25)27-10-5-3-4-9(6-10)11(2,26)7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,26H,7H2,1-2H3.
What are the key properties of [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate?
[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate has a molecular weight of 412.25 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate is sourced from PubChem (CID 156763880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).