4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one

C17H13F3N2O2 — CID 122698276

IUPAC4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one
SMILESCc1ccc(-c2cnc3nc(C(=O)CCC(F)(F)F)oc3c2)cc1
InChIInChI=1S/C17H13F3N2O2/c1-10-2-4-11(5-3-10)12-8-14-15(21-9-12)22-16(24-14)13(23)6-7-17(18,19)20/h2-5,8-9H,6-7H2,1H3
InChIKeyJGRXSLYVUFIABP-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.72
Rot. Bonds4

About 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one

4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one (PubChem CID 122698276) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one
PubChem CID122698276
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one
SMILESCc1ccc(-c2cnc3nc(C(=O)CCC(F)(F)F)oc3c2)cc1
InChIInChI=1S/C17H13F3N2O2/c1-10-2-4-11(5-3-10)12-8-14-15(21-9-12)22-16(24-14)13(23)6-7-17(18,19)20/h2-5,8-9H,6-7H2,1H3
InChIKeyJGRXSLYVUFIABP-UHFFFAOYSA-N
XLogP4.72
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one with MolForge

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Related Compounds

1-[6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-pyridin-4-ylhexan-1-one
CID 122698292
ethyl 6-bromo-[1,3]oxazolo[4,5-b]pyridine-2-carboxylate
CID 67959264
4,4,4-trifluoro-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butanamide
CID 53098243
4-[3-hydroxy-5-(4-methylphenyl)-2-pyridinyl]-4-oxobutanoic acid
CID 59634167
6-methyl-2-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridine
CID 133056442
4,4,4-trifluoro-1-(5-methyl-1,2-oxazol-3-yl)butan-1-one
CID 161184426
1-[4-fluoro-3-[6-[4-(methylamino)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90403323
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 18136013
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
2-phenyl-[1,3]oxazolo[4,5-b]pyridine-6-carboxylic acid
CID 15270665
1-(2,4-dichloropyrimidin-5-yl)-4,4,4-trifluorobutan-1-one
CID 161476280
3-(4-methylphenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784958

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one (CID 122698276) is 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one is Cc1ccc(-c2cnc3nc(C(=O)CCC(F)(F)F)oc3c2)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one?
The InChIKey is JGRXSLYVUFIABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c1-10-2-4-11(5-3-10)12-8-14-15(21-9-12)22-16(24-14)13(23)6-7-17(18,19)20/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one?
4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one has a molecular weight of 334.30 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]butan-1-one is sourced from PubChem (CID 122698276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).