3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C21H15F3N2O3 — CID 118164405

IUPAC3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCCc4ccccn4)c3c2)cc1
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)28-17-7-4-14(5-8-17)15-6-9-19-18(13-15)20(26-29-19)27-12-10-16-3-1-2-11-25-16/h1-9,11,13H,10,12H2
InChIKeyGGGHCFXDRLVXFV-UHFFFAOYSA-N
MW400.36 g/mol
LogP5.41
Rot. Bonds6

About 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118164405) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118164405
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCCc4ccccn4)c3c2)cc1
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)28-17-7-4-14(5-8-17)15-6-9-19-18(13-15)20(26-29-19)27-12-10-16-3-1-2-11-25-16/h1-9,11,13H,10,12H2
InChIKeyGGGHCFXDRLVXFV-UHFFFAOYSA-N
XLogP5.41
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118183140
3-[(1-phenylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161967
1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]cyclopropan-1-amine
CID 144869415
3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118180309
(Z)-1-hydrazinyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine
CID 144869431
3-[(2-cyclopropyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 134255139
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161894
1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone
CID 126735367
1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 118162009
tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one
CID 158359184
2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid
CID 118161856
2-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28579124

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118164405) is 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(-c2ccc3onc(OCCc4ccccn4)c3c2)cc1.
What is the InChIKey of 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is GGGHCFXDRLVXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c22-21(23,24)28-17-7-4-14(5-8-17)15-6-9-19-18(13-15)20(26-29-19)27-12-10-16-3-1-2-11-25-16/h1-9,11,13H,10,12H2.
What are the key properties of 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 400.36 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118164405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).