[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate

C11H11FN2O4 — CID 178138720

IUPAC[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
SMILESCCOC(=O)/C(N)=N/OC(=O)c1cccc(F)c1
InChIInChI=1S/C11H11FN2O4/c1-2-17-11(16)9(13)14-18-10(15)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H2,13,14)
InChIKeyMVSOTQFDSXBEKT-UHFFFAOYSA-N
MW254.22 g/mol
LogP0.82
Rot. Bonds3

About [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate

[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate (PubChem CID 178138720) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
PubChem CID178138720
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
SMILESCCOC(=O)/C(N)=N/OC(=O)c1cccc(F)c1
InChIInChI=1S/C11H11FN2O4/c1-2-17-11(16)9(13)14-18-10(15)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H2,13,14)
InChIKeyMVSOTQFDSXBEKT-UHFFFAOYSA-N
XLogP0.82
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate
CID 134397365
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
ethyl (2E)-2-amino-2-[[2-(3-fluorophenyl)acetyl]hydrazinylidene]acetate
CID 90344506
(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
CID 87481243
methyl 3-fluorobenzoate
CID 521184
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate
CID 122235883
ethyl 2-(3-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 45102978
ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate
CID 121000648
ethyl (Z)-2-fluoro-3-(3-fluorophenyl)prop-2-enoate
CID 641319
heptadecyl 3-fluorobenzoate
CID 588123

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate?
The IUPAC name of [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate (CID 178138720) is [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate.
What is the SMILES notation for [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate?
The canonical SMILES for [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate is CCOC(=O)/C(N)=N/OC(=O)c1cccc(F)c1.
What is the InChIKey of [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate?
The InChIKey is MVSOTQFDSXBEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-2-17-11(16)9(13)14-18-10(15)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H2,13,14).
What are the key properties of [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate?
[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate has a molecular weight of 254.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate is sourced from PubChem (CID 178138720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).