[(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate

C14H11FN2O2 — CID 5338763

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate
SMILESN/C(=N\OC(=O)c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C14H11FN2O2/c15-12-8-4-7-11(9-12)14(18)19-17-13(16)10-5-2-1-3-6-10/h1-9H,(H2,16,17)
InChIKeyKMVQRTBXICRUMG-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.30
Rot. Bonds3

About [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate

[(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate (PubChem CID 5338763) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate
PubChem CID5338763
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate
SMILESN/C(=N\OC(=O)c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C14H11FN2O2/c15-12-8-4-7-11(9-12)14(18)19-17-13(16)10-5-2-1-3-6-10/h1-9H,(H2,16,17)
InChIKeyKMVQRTBXICRUMG-UHFFFAOYSA-N
XLogP2.30
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

CID 5348240
CID 5348240
CID 5338744
CID 5338744
CID 11368513
CID 11368513
CID 11470979
CID 11470979
CID 5338754
CID 5338754
CID 5332730
CID 5332730
CID 5338713
CID 5338713
CID 5344872
CID 5344872
CID 5344837
CID 5344837
CID 6243882
CID 6243882
CID 2804137
CID 2804137
CID 5344796
CID 5344796

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate (CID 5338763) is [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate is N/C(=N\OC(=O)c1cccc(F)c1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate?
The InChIKey is KMVQRTBXICRUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2/c15-12-8-4-7-11(9-12)14(18)19-17-13(16)10-5-2-1-3-6-10/h1-9H,(H2,16,17).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate?
[(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate has a molecular weight of 258.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 3-fluorobenzoate is sourced from PubChem (CID 5338763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).