4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline

C22H17F3N2O2 — CID 142897919

IUPAC4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline
SMILESCNc1ccc(OC)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)c1
InChIInChI=1S/C22H17F3N2O2/c1-26-16-8-10-19(28-2)17(12-16)21-27-18-11-14(5-9-20(18)29-21)13-3-6-15(7-4-13)22(23,24)25/h3-12,26H,1-2H3
InChIKeyYZRJMYSMISUYON-UHFFFAOYSA-N
MW398.38 g/mol
LogP6.23
Rot. Bonds4

About 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline

4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline (PubChem CID 142897919) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline
PubChem CID142897919
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline
SMILESCNc1ccc(OC)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)c1
InChIInChI=1S/C22H17F3N2O2/c1-26-16-8-10-19(28-2)17(12-16)21-27-18-11-14(5-9-20(18)29-21)13-3-6-15(7-4-13)22(23,24)25/h3-12,26H,1-2H3
InChIKeyYZRJMYSMISUYON-UHFFFAOYSA-N
XLogP6.23
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-methyl-3-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]aniline
CID 142897917
3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline
CID 142897934
3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline
CID 142897921
6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
CID 46085735
2-(3-methoxy-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 52919792
2-(2,3-dimethoxyphenyl)-5-phenyl-1,3-benzoxazole
CID 91684040
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide
CID 177245093
2-(2,5-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 91684024
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
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline?
The IUPAC name of 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline (CID 142897919) is 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline.
What is the SMILES notation for 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline?
The canonical SMILES for 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline is CNc1ccc(OC)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)c1.
What is the InChIKey of 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline?
The InChIKey is YZRJMYSMISUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-26-16-8-10-19(28-2)17(12-16)21-27-18-11-14(5-9-20(18)29-21)13-3-6-15(7-4-13)22(23,24)25/h3-12,26H,1-2H3.
What are the key properties of 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline?
4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline has a molecular weight of 398.38 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline is sourced from PubChem (CID 142897919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).