(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H9F5O2 — CID 53260987

IUPAC(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H9F5O2/c15-8-9(16)11(18)13(12(19)10(8)17)21-14(20)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+/m1/s1
InChIKeyZOMLSPYVIOEUOQ-VQVTYTSYSA-N
MW304.21 g/mol
LogP3.50
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 53260987) has the molecular formula C14H9F5O2 and a molecular weight of 304.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID53260987
Molecular FormulaC14H9F5O2
Molecular Weight304.21 g/mol
Exact Mass304.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H9F5O2/c15-8-9(16)11(18)13(12(19)10(8)17)21-14(20)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+/m1/s1
InChIKeyZOMLSPYVIOEUOQ-VQVTYTSYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.50
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'}, {'alert_name': 'isolated_alkene', '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) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 53260987) is (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZOMLSPYVIOEUOQ-VQVTYTSYSA-N. The full InChI is InChI=1S/C14H9F5O2/c15-8-9(16)11(18)13(12(19)10(8)17)21-14(20)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 304.21 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 53260987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).