(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate

C15H15F5O2 — CID 163646046

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeySSPJUQAOLCYXEJ-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.65
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate

(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate (PubChem CID 163646046) has the molecular formula C15H15F5O2 and a molecular weight of 322.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
PubChem CID163646046
Molecular FormulaC15H15F5O2
Molecular Weight322.27 g/mol
Exact Mass322.10
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeySSPJUQAOLCYXEJ-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
(2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate
CID 138457468
(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate
CID 138457265
3-cyclopentyl-1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 146007743
acetyl 3-cyclohexylpropanoate
CID 175292524
(2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate
CID 163588453
(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate
CID 154972317
1-cyclohexylhexan-3-one
CID 10856142
cyclopentyl 3-cyclopentylpropanoate
CID 534685
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
propyl 3-cyclopentylpropanoate
CID 43389546

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate (CID 163646046) is (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate?
The InChIKey is SSPJUQAOLCYXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h8H,1-7H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate?
(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate has a molecular weight of 322.27 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate is sourced from PubChem (CID 163646046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).