[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C13H11F6N3O4 — CID 19298416

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F6N3O4/c14-12(15,16)9(13(17,18)19)11(24)26-22-10(21)6-1-3-7(4-2-6)25-5-8(20)23/h1-4,9H,5H2,(H2,20,23)(H2,21,22)
InChIKeyGTORQCXAXJLACH-UHFFFAOYSA-N
MW387.24 g/mol
LogP1.46
Rot. Bonds6

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 19298416) has the molecular formula C13H11F6N3O4 and a molecular weight of 387.24 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID19298416
Molecular FormulaC13H11F6N3O4
Molecular Weight387.24 g/mol
Exact Mass387.07
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F6N3O4/c14-12(15,16)9(13(17,18)19)11(24)26-22-10(21)6-1-3-7(4-2-6)25-5-8(20)23/h1-4,9H,5H2,(H2,20,23)(H2,21,22)
InChIKeyGTORQCXAXJLACH-UHFFFAOYSA-N
XLogP1.46
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate with MolForge

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Related Compounds

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-ethylbutanoate
CID 19298228
[(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 19290112
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate
CID 19298456
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
CID 51569990
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate
CID 19298385
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
CID 51425409
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate
CID 19298284
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 19298416) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is NC(=O)COc1ccc(/C(N)=N/OC(=O)C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is GTORQCXAXJLACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O4/c14-12(15,16)9(13(17,18)19)11(24)26-22-10(21)6-1-3-7(4-2-6)25-5-8(20)23/h1-4,9H,5H2,(H2,20,23)(H2,21,22).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 387.24 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 19298416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).