[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate

C15H11F3N2O3 — CID 19291853

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate
SMILESN/C(=N\OC(=O)c1cccc(OC(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C15H11F3N2O3/c16-11-6-4-9(5-7-11)13(19)20-23-14(21)10-2-1-3-12(8-10)22-15(17)18/h1-8,15H,(H2,19,20)
InChIKeyPRCUQSDXNBNQQK-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.90
Rot. Bonds5

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate (PubChem CID 19291853) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate
PubChem CID19291853
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate
SMILESN/C(=N\OC(=O)c1cccc(OC(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C15H11F3N2O3/c16-11-6-4-9(5-7-11)13(19)20-23-14(21)10-2-1-3-12(8-10)22-15(17)18/h1-8,15H,(H2,19,20)
InChIKeyPRCUQSDXNBNQQK-UHFFFAOYSA-N
XLogP2.90
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.90
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

[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7259287

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate (CID 19291853) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate is N/C(=N\OC(=O)c1cccc(OC(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate?
The InChIKey is PRCUQSDXNBNQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-11-6-4-9(5-7-11)13(19)20-23-14(21)10-2-1-3-12(8-10)22-15(17)18/h1-8,15H,(H2,19,20).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate has a molecular weight of 324.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 19291853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).