5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole

C14H15F4N3O2 — CID 58834768

IUPAC5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole
SMILESFc1cc2nc(COCC(F)(F)F)oc2cc1N1CCNCC1
InChIInChI=1S/C14H15F4N3O2/c15-9-5-10-12(6-11(9)21-3-1-19-2-4-21)23-13(20-10)7-22-8-14(16,17)18/h5-6,19H,1-4,7-8H2
InChIKeyYVMMOAYLOPHGPY-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.46
Rot. Bonds4

About 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole

5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole (PubChem CID 58834768) has the molecular formula C14H15F4N3O2 and a molecular weight of 333.29 g/mol. Its IUPAC name is 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole
PubChem CID58834768
Molecular FormulaC14H15F4N3O2
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole
SMILESFc1cc2nc(COCC(F)(F)F)oc2cc1N1CCNCC1
InChIInChI=1S/C14H15F4N3O2/c15-9-5-10-12(6-11(9)21-3-1-19-2-4-21)23-13(20-10)7-22-8-14(16,17)18/h5-6,19H,1-4,7-8H2
InChIKeyYVMMOAYLOPHGPY-UHFFFAOYSA-N
XLogP2.46
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole?
The IUPAC name of 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole (CID 58834768) is 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole?
The canonical SMILES for 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole is Fc1cc2nc(COCC(F)(F)F)oc2cc1N1CCNCC1.
What is the InChIKey of 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole?
The InChIKey is YVMMOAYLOPHGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N3O2/c15-9-5-10-12(6-11(9)21-3-1-19-2-4-21)23-13(20-10)7-22-8-14(16,17)18/h5-6,19H,1-4,7-8H2.
What are the key properties of 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole?
5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole has a molecular weight of 333.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-piperazin-1-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-benzoxazole is sourced from PubChem (CID 58834768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).