5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole

C16H11F5N2O2 — CID 58148276

IUPAC5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccncc3OCC(F)(F)C(F)(F)F)nc2c1
InChIInChI=1S/C16H11F5N2O2/c1-9-2-3-12-11(6-9)23-14(25-12)10-4-5-22-7-13(10)24-8-15(17,18)16(19,20)21/h2-7H,8H2,1H3
InChIKeyPUJFDZULZVTPMP-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.77
Rot. Bonds4

About 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole

5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole (PubChem CID 58148276) has the molecular formula C16H11F5N2O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole
PubChem CID58148276
Molecular FormulaC16H11F5N2O2
Molecular Weight358.27 g/mol
Exact Mass358.07
IUPAC Name5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccncc3OCC(F)(F)C(F)(F)F)nc2c1
InChIInChI=1S/C16H11F5N2O2/c1-9-2-3-12-11(6-9)23-14(25-12)10-4-5-22-7-13(10)24-8-15(17,18)16(19,20)21/h2-7H,8H2,1H3
InChIKeyPUJFDZULZVTPMP-UHFFFAOYSA-N
XLogP4.77
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-ethoxyethoxy)-4-pyridinyl]-5-methyl-1,3-benzoxazole
CID 58148158
2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 87195881
2-(3-methoxy-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 52919792
2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
CID 129159223
2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole
CID 58148146
5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole
CID 87188578
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880572
5-methyl-2-pyridin-2-yl-1,3-benzoxazole
CID 12031006
2-(2-chloro-3-pyridinyl)-5-methyl-1,3-benzoxazole
CID 1472067
2-(3-bromo-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880917
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 52919908
[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
CID 42669691

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole (CID 58148276) is 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole is Cc1ccc2oc(-c3ccncc3OCC(F)(F)C(F)(F)F)nc2c1.
What is the InChIKey of 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole?
The InChIKey is PUJFDZULZVTPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O2/c1-9-2-3-12-11(6-9)23-14(25-12)10-4-5-22-7-13(10)24-8-15(17,18)16(19,20)21/h2-7H,8H2,1H3.
What are the key properties of 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole?
5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole has a molecular weight of 358.27 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 58148276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).