[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate

C17H16F3N3O3 — CID 19294060

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c1-10-13(6-3-7-14(10)21)15(22)23-26-16(24)11-4-2-5-12(8-11)25-9-17(18,19)20/h2-8H,9,21H2,1H3,(H2,22,23)
InChIKeyOPJSHFDBIZGZAY-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.00
Rot. Bonds5

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 19294060) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
PubChem CID19294060
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c1-10-13(6-3-7-14(10)21)15(22)23-26-16(24)11-4-2-5-12(8-11)25-9-17(18,19)20/h2-8H,9,21H2,1H3,(H2,22,23)
InChIKeyOPJSHFDBIZGZAY-UHFFFAOYSA-N
XLogP3.00
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
CID 19293958
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate
CID 19294123
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 19294001
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19293902
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099
3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile
CID 99770173
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
CID 19294137
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate
CID 19293926
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate (CID 19294060) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is OPJSHFDBIZGZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-10-13(6-3-7-14(10)21)15(22)23-26-16(24)11-4-2-5-12(8-11)25-9-17(18,19)20/h2-8H,9,21H2,1H3,(H2,22,23).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 367.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 19294060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).