2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole

C39H45FN6O — CID 160514653

IUPAC2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole
SMILESCC(C)(C)c1cccc(-n2cnnn2)c1.CC(C)(C)c1cccc(F)c1-c1ncco1.CC(C)(C)c1ccccc1-c1ccccn1
InChIInChI=1S/C15H17N.C13H14FNO.C11H14N4/c1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-13(2,3)9-5-4-6-10(14)11(9)12-15-7-8-16-12;1-11(2,3)9-5-4-6-10(7-9)15-8-12-13-14-15/h4-11H,1-3H3;4-8H,1-3H3;4-8H,1-3H3
InChIKeyQTMKYUIRBIZELY-UHFFFAOYSA-N
MW632.83 g/mol
LogP9.78
Rot. Bonds3

About 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole

2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole (PubChem CID 160514653) has the molecular formula C39H45FN6O and a molecular weight of 632.83 g/mol. Its IUPAC name is 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole.

Molecular Properties

Compound Name2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole
PubChem CID160514653
Molecular FormulaC39H45FN6O
Molecular Weight632.83 g/mol
Exact Mass632.36
IUPAC Name2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole
SMILESCC(C)(C)c1cccc(-n2cnnn2)c1.CC(C)(C)c1cccc(F)c1-c1ncco1.CC(C)(C)c1ccccc1-c1ccccn1
InChIInChI=1S/C15H17N.C13H14FNO.C11H14N4/c1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-13(2,3)9-5-4-6-10(14)11(9)12-15-7-8-16-12;1-11(2,3)9-5-4-6-10(7-9)15-8-12-13-14-15/h4-11H,1-3H3;4-8H,1-3H3;4-8H,1-3H3
InChIKeyQTMKYUIRBIZELY-UHFFFAOYSA-N
XLogP9.78
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-4-N-(1-methyl-3-phenylpyrazol-5-yl)-2-N-[3-(1,3-oxazol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 60007903
5-[3-fluoro-5-[[4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]-2-methyl-1,3-oxazole
CID 147907328
2-[2-[1-[4-Tert-butyl-2-(tetrazol-1-yl)phenyl]-2-methylpropan-2-yl]-6-fluorophenyl]-1,3-oxazole
CID 170122320
2-Phenyl-1,3-oxazole;1-phenylpyrazole;2-phenylpyridine
CID 69189734
2-[3-[2,5-Dimethyl-5-[3-(1,2,4-triazol-1-yl)phenyl]hexan-2-yl]-2-methylphenyl]-1,3-oxazole
CID 156135126
2-[6-[4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-5-(2-methylphenyl)-1,3-oxazole
CID 156470893
2-[6-[4-(1-Methoxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-5-(2-methylphenyl)-1,3-oxazole
CID 156470895
2-(2-Tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane
CID 157469204
2-(3-Tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane
CID 160897901
2-(2-Tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole
CID 168415979
[2-[5-(4-Methylphenyl)-1,3-oxazol-2-yl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 32089175
[2-(5-Phenyl-1,3-oxazol-2-yl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 32089180

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole?
The IUPAC name of 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole (CID 160514653) is 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole.
What is the SMILES notation for 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole?
The canonical SMILES for 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole is CC(C)(C)c1cccc(-n2cnnn2)c1.CC(C)(C)c1cccc(F)c1-c1ncco1.CC(C)(C)c1ccccc1-c1ccccn1.
What is the InChIKey of 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole?
The InChIKey is QTMKYUIRBIZELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C13H14FNO.C11H14N4/c1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-13(2,3)9-5-4-6-10(14)11(9)12-15-7-8-16-12;1-11(2,3)9-5-4-6-10(7-9)15-8-12-13-14-15/h4-11H,1-3H3;4-8H,1-3H3;4-8H,1-3H3.
What are the key properties of 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole?
2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole has a molecular weight of 632.83 g/mol, XLogP of 9.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole is sourced from PubChem (CID 160514653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).