(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate

C13H13F5O3 — CID 121263395

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
SMILESCC(C)OCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O3/c1-6(2)20-5-3-4-7(19)21-13-11(17)9(15)8(14)10(16)12(13)18/h6H,3-5H2,1-2H3
InChIKeyQCCCJCUGOVNNIY-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.49
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate

(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate (PubChem CID 121263395) has the molecular formula C13H13F5O3 and a molecular weight of 312.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
PubChem CID121263395
Molecular FormulaC13H13F5O3
Molecular Weight312.23 g/mol
Exact Mass312.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
SMILESCC(C)OCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O3/c1-6(2)20-5-3-4-7(19)21-13-11(17)9(15)8(14)10(16)12(13)18/h6H,3-5H2,1-2H3
InChIKeyQCCCJCUGOVNNIY-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate (CID 121263395) is (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate is CC(C)OCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate?
The InChIKey is QCCCJCUGOVNNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O3/c1-6(2)20-5-3-4-7(19)21-13-11(17)9(15)8(14)10(16)12(13)18/h6H,3-5H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate?
(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate has a molecular weight of 312.23 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate is sourced from PubChem (CID 121263395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).