propyl 2,3,4,5,6-pentafluorobenzoate

C10H7F5O2 — CID 607060

IUPACpropyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O2/c1-2-3-17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h2-3H2,1H3
InChIKeyQZYJMLLSDNHSOD-UHFFFAOYSA-N
MW254.15 g/mol
LogP2.95
Rot. Bonds3

About propyl 2,3,4,5,6-pentafluorobenzoate

propyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 607060) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is propyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namepropyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID607060
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Namepropyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O2/c1-2-3-17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h2-3H2,1H3
InChIKeyQZYJMLLSDNHSOD-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 52.95
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'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of propyl 2,3,4,5,6-pentafluorobenzoate (CID 607060) is propyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for propyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for propyl 2,3,4,5,6-pentafluorobenzoate is CCCOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is QZYJMLLSDNHSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-2-3-17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h2-3H2,1H3.
What are the key properties of propyl 2,3,4,5,6-pentafluorobenzoate?
propyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 254.15 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 607060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).