(2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate

C14H10F5NO3 — CID 87807235

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate
SMILESCCC(C)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)on1
InChIInChI=1S/C14H10F5NO3/c1-3-5(2)6-4-7(23-20-6)14(21)22-13-11(18)9(16)8(15)10(17)12(13)19/h4-5H,3H2,1-2H3
InChIKeyFGNOMXWAIBKLAV-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.10
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate (PubChem CID 87807235) has the molecular formula C14H10F5NO3 and a molecular weight of 335.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate
PubChem CID87807235
Molecular FormulaC14H10F5NO3
Molecular Weight335.23 g/mol
Exact Mass335.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate
SMILESCCC(C)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)on1
InChIInChI=1S/C14H10F5NO3/c1-3-5(2)6-4-7(23-20-6)14(21)22-13-11(18)9(16)8(15)10(17)12(13)19/h4-5H,3H2,1-2H3
InChIKeyFGNOMXWAIBKLAV-UHFFFAOYSA-N
XLogP4.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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) 3-butan-2-yl-1,2-oxazole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate (CID 87807235) is (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate is CCC(C)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)on1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate?
The InChIKey is FGNOMXWAIBKLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NO3/c1-3-5(2)6-4-7(23-20-6)14(21)22-13-11(18)9(16)8(15)10(17)12(13)19/h4-5H,3H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate has a molecular weight of 335.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-butan-2-yl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 87807235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).