[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate

C15H13FN2O3 — CID 2876742

IUPAC[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
SMILESCOc1ccc(C(N)=NOC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C15H13FN2O3/c1-20-13-7-5-10(6-8-13)14(17)18-21-15(19)11-3-2-4-12(16)9-11/h2-9H,1H3,(H2,17,18)
InChIKeyOCHSYIDTCSECBX-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.31
Rot. Bonds4

About [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate

[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate (PubChem CID 2876742) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
PubChem CID2876742
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
SMILESCOc1ccc(C(N)=NOC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C15H13FN2O3/c1-20-13-7-5-10(6-8-13)14(17)18-21-15(19)11-3-2-4-12(16)9-11/h2-9H,1H3,(H2,17,18)
InChIKeyOCHSYIDTCSECBX-UHFFFAOYSA-N
XLogP2.31
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4,5-trimethoxybenzoate
CID 46500526
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate
CID 19291853
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate
CID 135432059
[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
CID 178138720
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
methyl 3-fluorobenzoate
CID 521184

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate?
The IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate (CID 2876742) is [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate.
What is the SMILES notation for [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate?
The canonical SMILES for [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate is COc1ccc(C(N)=NOC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate?
The InChIKey is OCHSYIDTCSECBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-20-13-7-5-10(6-8-13)14(17)18-21-15(19)11-3-2-4-12(16)9-11/h2-9H,1H3,(H2,17,18).
What are the key properties of [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate?
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate has a molecular weight of 288.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate is sourced from PubChem (CID 2876742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).