N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline

C27H24F3N3O2 — CID 118371946

IUPACN,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline
SMILESCc1cc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)cc(N(C)C)c1
InChIInChI=1S/C27H24F3N3O2/c1-15-10-17(12-20(11-15)33(4)5)25-32-22-14-19(7-9-24(22)35-25)26(3,27(28,29)30)18-6-8-23-21(13-18)31-16(2)34-23/h6-14H,1-5H3
InChIKeyRAOYHBKMSFWHTI-UHFFFAOYSA-N
MW479.50 g/mol
LogP7.19
Rot. Bonds4

About N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline

N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline (PubChem CID 118371946) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline.

Molecular Properties

Compound NameN,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline
PubChem CID118371946
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC NameN,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline
SMILESCc1cc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)cc(N(C)C)c1
InChIInChI=1S/C27H24F3N3O2/c1-15-10-17(12-20(11-15)33(4)5)25-32-22-14-19(7-9-24(22)35-25)26(3,27(28,29)30)18-6-8-23-21(13-18)31-16(2)34-23/h6-14H,1-5H3
InChIKeyRAOYHBKMSFWHTI-UHFFFAOYSA-N
XLogP7.19
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol
CID 58516617
1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate
CID 161247552
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
CID 144938043
2-pyridin-4-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)-1,3-benzoxazole
CID 58148180
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione
CID 122551838
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141075
5-(1,1,2,2,2-pentafluoroethyl)-2-pyridin-4-yl-1,3-benzoxazole
CID 86651046
2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 116914379
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676571

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline?
The IUPAC name of N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline (CID 118371946) is N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline.
What is the SMILES notation for N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline?
The canonical SMILES for N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline is Cc1cc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)cc(N(C)C)c1.
What is the InChIKey of N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline?
The InChIKey is RAOYHBKMSFWHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-15-10-17(12-20(11-15)33(4)5)25-32-22-14-19(7-9-24(22)35-25)26(3,27(28,29)30)18-6-8-23-21(13-18)31-16(2)34-23/h6-14H,1-5H3.
What are the key properties of N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline?
N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline has a molecular weight of 479.50 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline is sourced from PubChem (CID 118371946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).