3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline

C25H24F3N3O — CID 167038367

IUPAC3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline
SMILESC=C(N)Cc1cccc(Cc2ccc(Oc3cccc(N)c3/C=N/C)cc2C(F)(F)F)c1
InChIInChI=1S/C25H24F3N3O/c1-16(29)11-17-5-3-6-18(12-17)13-19-9-10-20(14-22(19)25(26,27)28)32-24-8-4-7-23(30)21(24)15-31-2/h3-10,12,14-15H,1,11,13,29-30H2,2H3/b31-15+
InChIKeyJASRZODBMBMKMI-IBBHUPRXSA-N
MW439.48 g/mol
LogP5.73
Rot. Bonds7

About 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline

3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline (PubChem CID 167038367) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline.

Molecular Properties

Compound Name3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline
PubChem CID167038367
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline
SMILESC=C(N)Cc1cccc(Cc2ccc(Oc3cccc(N)c3/C=N/C)cc2C(F)(F)F)c1
InChIInChI=1S/C25H24F3N3O/c1-16(29)11-17-5-3-6-18(12-17)13-19-9-10-20(14-22(19)25(26,27)28)32-24-8-4-7-23(30)21(24)15-31-2/h3-10,12,14-15H,1,11,13,29-30H2,2H3/b31-15+
InChIKeyJASRZODBMBMKMI-IBBHUPRXSA-N
XLogP5.73
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
CID 161270786
4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63648643
2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331037
1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 110930216
3-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 69380525
[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]methanamine
CID 43138655
2-amino-5-[2-(trifluoromethyl)phenoxy]benzamide
CID 61312851
4-(3-methoxyphenoxy)-2-(trifluoromethyl)aniline
CID 26189930
1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene
CID 21466406
4-(2-hydroxyphenoxy)-2-(trifluoromethyl)benzamide
CID 60869523
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
2-[3-[4-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 142429162

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline?
The IUPAC name of 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline (CID 167038367) is 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline.
What is the SMILES notation for 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline?
The canonical SMILES for 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline is C=C(N)Cc1cccc(Cc2ccc(Oc3cccc(N)c3/C=N/C)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline?
The InChIKey is JASRZODBMBMKMI-IBBHUPRXSA-N. The full InChI is InChI=1S/C25H24F3N3O/c1-16(29)11-17-5-3-6-18(12-17)13-19-9-10-20(14-22(19)25(26,27)28)32-24-8-4-7-23(30)21(24)15-31-2/h3-10,12,14-15H,1,11,13,29-30H2,2H3/b31-15+.
What are the key properties of 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline?
3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline has a molecular weight of 439.48 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2-aminoprop-2-enyl)phenyl]methyl]-3-(trifluoromethyl)phenoxy]-2-(methyliminomethyl)aniline is sourced from PubChem (CID 167038367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).