2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid

C22H24F3N3O4 — CID 143076009

IUPAC2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid
SMILESC/N=C(COCc1ccc(OC(C)(C)C(=O)O)cc1)/N=C(\N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N3O4/c1-21(2,20(29)30)32-17-10-4-14(5-11-17)12-31-13-18(27-3)28-19(26)15-6-8-16(9-7-15)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,29,30)(H2,26,27,28)
InChIKeyODIHZSUEMFTXEN-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.90
Rot. Bonds8

About 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 143076009) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID143076009
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid
SMILESC/N=C(COCc1ccc(OC(C)(C)C(=O)O)cc1)/N=C(\N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N3O4/c1-21(2,20(29)30)32-17-10-4-14(5-11-17)12-31-13-18(27-3)28-19(26)15-6-8-16(9-7-15)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,29,30)(H2,26,27,28)
InChIKeyODIHZSUEMFTXEN-UHFFFAOYSA-N
XLogP3.90
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-4-methyliminobutyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 143076110
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943
2-[[4-(trifluoromethyl)phenyl]methoxy]acetic acid
CID 69381817
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanone
CID 53254076
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
CID 22687485
2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
CID 11305970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid (CID 143076009) is 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid is C/N=C(COCc1ccc(OC(C)(C)C(=O)O)cc1)/N=C(\N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ODIHZSUEMFTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-21(2,20(29)30)32-17-10-4-14(5-11-17)12-31-13-18(27-3)28-19(26)15-6-8-16(9-7-15)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,29,30)(H2,26,27,28).
What are the key properties of 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 451.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]-2-methyliminoethoxy]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143076009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).