4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline

C27H19F6N3O — CID 171073522

IUPAC4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline
SMILESCN1c2cc(-c3ccc(N)c(C(F)(F)F)c3)ccc2Oc2ccc(-c3ccc(N)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H19F6N3O/c1-36-22-12-16(14-2-6-20(34)18(10-14)26(28,29)30)4-8-24(22)37-25-9-5-17(13-23(25)36)15-3-7-21(35)19(11-15)27(31,32)33/h2-13H,34-35H2,1H3
InChIKeyFYIRWKREKSXLOE-UHFFFAOYSA-N
MW515.46 g/mol
LogP8.10
Rot. Bonds2

About 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline

4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline (PubChem CID 171073522) has the molecular formula C27H19F6N3O and a molecular weight of 515.46 g/mol. Its IUPAC name is 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline
PubChem CID171073522
Molecular FormulaC27H19F6N3O
Molecular Weight515.46 g/mol
Exact Mass515.14
IUPAC Name4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline
SMILESCN1c2cc(-c3ccc(N)c(C(F)(F)F)c3)ccc2Oc2ccc(-c3ccc(N)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H19F6N3O/c1-36-22-12-16(14-2-6-20(34)18(10-14)26(28,29)30)4-8-24(22)37-25-9-5-17(13-23(25)36)15-3-7-21(35)19(11-15)27(31,32)33/h2-13H,34-35H2,1H3
InChIKeyFYIRWKREKSXLOE-UHFFFAOYSA-N
XLogP8.10
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline (CID 171073522) is 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline is CN1c2cc(-c3ccc(N)c(C(F)(F)F)c3)ccc2Oc2ccc(-c3ccc(N)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline?
The InChIKey is FYIRWKREKSXLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O/c1-36-22-12-16(14-2-6-20(34)18(10-14)26(28,29)30)4-8-24(22)37-25-9-5-17(13-23(25)36)15-3-7-21(35)19(11-15)27(31,32)33/h2-13H,34-35H2,1H3.
What are the key properties of 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline?
4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline has a molecular weight of 515.46 g/mol, XLogP of 8.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 171073522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).