N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine

C22H23F3N2O2 — CID 56661942

IUPACN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
SMILESCC(C)(C)c1ccc(-c2nc(CNCc3ccccc3OC(F)(F)F)co2)cc1
InChIInChI=1S/C22H23F3N2O2/c1-21(2,3)17-10-8-15(9-11-17)20-27-18(14-28-20)13-26-12-16-6-4-5-7-19(16)29-22(23,24)25/h4-11,14,26H,12-13H2,1-3H3
InChIKeyUVBDSYDXHWAPBE-UHFFFAOYSA-N
MW404.43 g/mol
LogP5.83
Rot. Bonds6

About N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine

N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine (PubChem CID 56661942) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
PubChem CID56661942
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC NameN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
SMILESCC(C)(C)c1ccc(-c2nc(CNCc3ccccc3OC(F)(F)F)co2)cc1
InChIInChI=1S/C22H23F3N2O2/c1-21(2,3)17-10-8-15(9-11-17)20-27-18(14-28-20)13-26-12-16-6-4-5-7-19(16)29-22(23,24)25/h4-11,14,26H,12-13H2,1-3H3
InChIKeyUVBDSYDXHWAPBE-UHFFFAOYSA-N
XLogP5.83
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 56672340
N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine
CID 56682809
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 56675836
N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-2,2-dimethylpropan-1-amine
CID 56669352
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
1-(2-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60699442
1-(1-methylpyrazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 78920807
2,3,3-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83142342
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 60727772
1-naphthalen-1-yl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]ethanamine
CID 56679583
N',N'-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 16775609
2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile
CID 104587087

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine (CID 56661942) is N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine is CC(C)(C)c1ccc(-c2nc(CNCc3ccccc3OC(F)(F)F)co2)cc1.
What is the InChIKey of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is UVBDSYDXHWAPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-21(2,3)17-10-8-15(9-11-17)20-27-18(14-28-20)13-26-12-16-6-4-5-7-19(16)29-22(23,24)25/h4-11,14,26H,12-13H2,1-3H3.
What are the key properties of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine?
N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 404.43 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 56661942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).