propan-2-yl 2,3,4,5,6-pentafluorobenzoate

C10H7F5O2 — CID 606785

IUPACpropan-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O2/c1-3(2)17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2H3
InChIKeyCHCGOIDAVLLILM-UHFFFAOYSA-N
MW254.15 g/mol
LogP2.95
Rot. Bonds2

About propan-2-yl 2,3,4,5,6-pentafluorobenzoate

propan-2-yl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 606785) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is propan-2-yl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2,3,4,5,6-pentafluorobenzoate
PubChem CID606785
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Namepropan-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O2/c1-3(2)17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2H3
InChIKeyCHCGOIDAVLLILM-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of propan-2-yl 2,3,4,5,6-pentafluorobenzoate (CID 606785) is propan-2-yl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for propan-2-yl 2,3,4,5,6-pentafluorobenzoate is CC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is CHCGOIDAVLLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-3(2)17-10(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2H3.
What are the key properties of propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
propan-2-yl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 254.15 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 606785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).