[4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate

C16H11F11O3 — CID 162347263

IUPAC[4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C16H11F11O3/c1-7(28)30-9-4-2-8(3-5-9)10(29)6-11(17)12(18,19)14(22,23)16(26,27)15(24,25)13(11,20)21/h2-5,10,29H,6H2,1H3
InChIKeyKLUJRHZGEZFZCP-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.93
Rot. Bonds4

About [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate

[4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate (PubChem CID 162347263) has the molecular formula C16H11F11O3 and a molecular weight of 460.24 g/mol. Its IUPAC name is [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate
PubChem CID162347263
Molecular FormulaC16H11F11O3
Molecular Weight460.24 g/mol
Exact Mass460.05
IUPAC Name[4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C16H11F11O3/c1-7(28)30-9-4-2-8(3-5-9)10(29)6-11(17)12(18,19)14(22,23)16(26,27)15(24,25)13(11,20)21/h2-5,10,29H,6H2,1H3
InChIKeyKLUJRHZGEZFZCP-UHFFFAOYSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.93
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

[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid
CID 158179377
[4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate
CID 11844709
[4-[cyano(hydroxy)methyl]phenyl] acetate
CID 57475214
[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate
CID 138558245
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
CID 171313184

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate?
The IUPAC name of [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate (CID 162347263) is [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate.
What is the SMILES notation for [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate?
The canonical SMILES for [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate is CC(=O)Oc1ccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate?
The InChIKey is KLUJRHZGEZFZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F11O3/c1-7(28)30-9-4-2-8(3-5-9)10(29)6-11(17)12(18,19)14(22,23)16(26,27)15(24,25)13(11,20)21/h2-5,10,29H,6H2,1H3.
What are the key properties of [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate?
[4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate has a molecular weight of 460.24 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate is sourced from PubChem (CID 162347263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).