2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole

C39H44F2N4O2 — CID 163455505

IUPAC2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole
SMILESCC(C)(C)c1ccc(-c2ncco2)c(F)c1.CC(C)(C)c1ccc(-c2ncco2)cc1.CC(C)(C)c1ccc(-n2cccn2)c(F)c1
InChIInChI=1S/C13H15FN2.C13H14FNO.C13H15NO/c1-13(2,3)10-5-6-12(11(14)9-10)16-8-4-7-15-16;1-13(2,3)9-4-5-10(11(14)8-9)12-15-6-7-16-12;1-13(2,3)11-6-4-10(5-7-11)12-14-8-9-15-12/h4-9H,1-3H3;4-8H,1-3H3;4-9H,1-3H3
InChIKeyBKDBGKJEQNMAPR-UHFFFAOYSA-N
MW638.80 g/mol
LogP10.73
Rot. Bonds3

About 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole

2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole (PubChem CID 163455505) has the molecular formula C39H44F2N4O2 and a molecular weight of 638.80 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole
PubChem CID163455505
Molecular FormulaC39H44F2N4O2
Molecular Weight638.80 g/mol
Exact Mass638.34
IUPAC Name2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole
SMILESCC(C)(C)c1ccc(-c2ncco2)c(F)c1.CC(C)(C)c1ccc(-c2ncco2)cc1.CC(C)(C)c1ccc(-n2cccn2)c(F)c1
InChIInChI=1S/C13H15FN2.C13H14FNO.C13H15NO/c1-13(2,3)10-5-6-12(11(14)9-10)16-8-4-7-15-16;1-13(2,3)9-4-5-10(11(14)8-9)12-15-6-7-16-12;1-13(2,3)11-6-4-10(5-7-11)12-14-8-9-15-12/h4-9H,1-3H3;4-8H,1-3H3;4-9H,1-3H3
InChIKeyBKDBGKJEQNMAPR-UHFFFAOYSA-N
XLogP10.73
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinolin-6-yl)oxazole
CID 118660670
2-[8-[4-(1-Methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-1,3-oxazole
CID 118660754
4-[(3-Methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56662837
2-(4-Fluorophenyl)-4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-1,3-oxazole
CID 56679486
2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole
CID 10344971
N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline
CID 24829810
1-[2-Fluoro-4-(1,3-oxazol-2-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
CID 58072241
1-Benzenesulfonyl-2-(2,6-difluoro-phenyl)-5-(2-methyl-5-oxazol-2-yl-2H-pyrazol-3-yl)-1H-indole
CID 58200629
2-(2,6-Difluoro-phenyl)-5-(2-methyl-5-oxazol-2-yl-2H-pyrazol-3-yl)-1H-indole
CID 58200687
1-[2-Fluoro-4-(1,3-oxazol-2-yl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58577448
2-[(4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole
CID 60047670
2-[(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole
CID 60047695

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole?
The IUPAC name of 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole (CID 163455505) is 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole?
The canonical SMILES for 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole is CC(C)(C)c1ccc(-c2ncco2)c(F)c1.CC(C)(C)c1ccc(-c2ncco2)cc1.CC(C)(C)c1ccc(-n2cccn2)c(F)c1.
What is the InChIKey of 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole?
The InChIKey is BKDBGKJEQNMAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2.C13H14FNO.C13H15NO/c1-13(2,3)10-5-6-12(11(14)9-10)16-8-4-7-15-16;1-13(2,3)9-4-5-10(11(14)8-9)12-15-6-7-16-12;1-13(2,3)11-6-4-10(5-7-11)12-14-8-9-15-12/h4-9H,1-3H3;4-8H,1-3H3;4-9H,1-3H3.
What are the key properties of 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole?
2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole has a molecular weight of 638.80 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-fluorophenyl)-1,3-oxazole;1-(4-tert-butyl-2-fluorophenyl)pyrazole;2-(4-tert-butylphenyl)-1,3-oxazole is sourced from PubChem (CID 163455505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).