1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate

C14H11F5O2 — CID 22294415

IUPAC1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OC12CCC(CC1)C2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H11F5O2/c15-8-7(9(16)11(18)12(19)10(8)17)13(20)21-14-3-1-6(5-14)2-4-14/h6H,1-5H2
InChIKeyVCDNCHQTZZONGR-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.87
Rot. Bonds2

About 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate

1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 22294415) has the molecular formula C14H11F5O2 and a molecular weight of 306.23 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID22294415
Molecular FormulaC14H11F5O2
Molecular Weight306.23 g/mol
Exact Mass306.07
IUPAC Name1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OC12CCC(CC1)C2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H11F5O2/c15-8-7(9(16)11(18)12(19)10(8)17)13(20)21-14-3-1-6(5-14)2-4-14/h6H,1-5H2
InChIKeyVCDNCHQTZZONGR-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.87
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 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate (CID 22294415) is 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate is O=C(OC12CCC(CC1)C2)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is VCDNCHQTZZONGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5O2/c15-8-7(9(16)11(18)12(19)10(8)17)13(20)21-14-3-1-6(5-14)2-4-14/h6H,1-5H2.
What are the key properties of 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate?
1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 306.23 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 22294415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).