2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole

C16H9F7N2O2 — CID 87195881

IUPAC2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)C(F)(F)COc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C16H9F7N2O2/c17-14(18)15(19,20)7-26-12-6-24-4-3-9(12)13-25-10-5-8(16(21,22)23)1-2-11(10)27-13/h1-6,14H,7H2
InChIKeyDXCNJLNBAZBBAD-UHFFFAOYSA-N
MW394.25 g/mol
LogP5.19
Rot. Bonds5

About 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole

2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 87195881) has the molecular formula C16H9F7N2O2 and a molecular weight of 394.25 g/mol. Its IUPAC name is 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID87195881
Molecular FormulaC16H9F7N2O2
Molecular Weight394.25 g/mol
Exact Mass394.06
IUPAC Name2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)C(F)(F)COc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C16H9F7N2O2/c17-14(18)15(19,20)7-26-12-6-24-4-3-9(12)13-25-10-5-8(16(21,22)23)1-2-11(10)27-13/h1-6,14H,7H2
InChIKeyDXCNJLNBAZBBAD-UHFFFAOYSA-N
XLogP5.19
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.25
LogP ≤ 55.19
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-methoxy-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 52919792
5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole
CID 87188578
2-(3-bromo-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880917
5-methyl-2-[3-(2,2,3,3,3-pentafluoropropoxy)-4-pyridinyl]-1,3-benzoxazole
CID 58148276
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880572
2-(3-methylsulfinyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66879671
2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
CID 129159223
[6-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methanamine
CID 81198834
2-[3-(2-ethoxyethoxy)-4-pyridinyl]-5-methyl-1,3-benzoxazole
CID 58148158
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168
2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 51030999
2-(3-chloro-4-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 66880533

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 87195881) is 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)C(F)(F)COc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is DXCNJLNBAZBBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7N2O2/c17-14(18)15(19,20)7-26-12-6-24-4-3-9(12)13-25-10-5-8(16(21,22)23)1-2-11(10)27-13/h1-6,14H,7H2.
What are the key properties of 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 394.25 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,3,3-tetrafluoropropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 87195881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).