propyl 2,3,4,5-tetrafluorobenzoate

C10H8F4O2 — CID 78968858

IUPACpropyl 2,3,4,5-tetrafluorobenzoate
SMILESCCCOC(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F4O2/c1-2-3-16-10(15)5-4-6(11)8(13)9(14)7(5)12/h4H,2-3H2,1H3
InChIKeyQQOIHVYAHXJYEX-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.81
Rot. Bonds3

About propyl 2,3,4,5-tetrafluorobenzoate

propyl 2,3,4,5-tetrafluorobenzoate (PubChem CID 78968858) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is propyl 2,3,4,5-tetrafluorobenzoate.

Molecular Properties

Compound Namepropyl 2,3,4,5-tetrafluorobenzoate
PubChem CID78968858
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Namepropyl 2,3,4,5-tetrafluorobenzoate
SMILESCCCOC(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F4O2/c1-2-3-16-10(15)5-4-6(11)8(13)9(14)7(5)12/h4H,2-3H2,1H3
InChIKeyQQOIHVYAHXJYEX-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.81
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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Related Compounds

propyl 3,4,5-trifluorobenzoate
CID 63186256
propyl 2,5-difluorobenzoate
CID 43416946
propyl 5-fluoro-2-(methylamino)-6-oxo-1H-pyridine-3-carboxylate
CID 54031994
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
CID 65382220
propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65396721
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
trimethylstannyl 2,3,4,5-tetrafluorobenzoate
CID 71422031
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
propyl 2,5-dichlorobenzoate
CID 43389536
dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate
CID 142764912

Frequently Asked Questions

What is the IUPAC name of propyl 2,3,4,5-tetrafluorobenzoate?
The IUPAC name of propyl 2,3,4,5-tetrafluorobenzoate (CID 78968858) is propyl 2,3,4,5-tetrafluorobenzoate.
What is the SMILES notation for propyl 2,3,4,5-tetrafluorobenzoate?
The canonical SMILES for propyl 2,3,4,5-tetrafluorobenzoate is CCCOC(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of propyl 2,3,4,5-tetrafluorobenzoate?
The InChIKey is QQOIHVYAHXJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c1-2-3-16-10(15)5-4-6(11)8(13)9(14)7(5)12/h4H,2-3H2,1H3.
What are the key properties of propyl 2,3,4,5-tetrafluorobenzoate?
propyl 2,3,4,5-tetrafluorobenzoate has a molecular weight of 236.16 g/mol, XLogP of 2.81, 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-tetrafluorobenzoate is sourced from PubChem (CID 78968858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).