methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate

C16H16FN5O2 — CID 168604281

IUPACmethyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cccc(/N=C(\N)N=C(N)N)c2)cc1F
InChIInChI=1S/C16H16FN5O2/c1-24-14(23)12-6-5-10(8-13(12)17)9-3-2-4-11(7-9)21-16(20)22-15(18)19/h2-8H,1H3,(H6,18,19,20,21,22)
InChIKeyFCZYNLKUIRDUEG-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.50
Rot. Bonds3

About methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate

methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate (PubChem CID 168604281) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
PubChem CID168604281
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Namemethyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cccc(/N=C(\N)N=C(N)N)c2)cc1F
InChIInChI=1S/C16H16FN5O2/c1-24-14(23)12-6-5-10(8-13(12)17)9-3-2-4-11(7-9)21-16(20)22-15(18)19/h2-8H,1H3,(H6,18,19,20,21,22)
InChIKeyFCZYNLKUIRDUEG-UHFFFAOYSA-N
XLogP1.50
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168605167
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 2-fluoro-4-(3-hydroxyphenyl)benzoate
CID 53218667
methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
CID 169353563
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate
CID 169355226
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
CID 168605132
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
methyl 2-fluoro-4-(3-fluoro-5-hydroxyphenyl)benzoate
CID 53219657
N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]acetamide
CID 168602665
methyl 4-(2,5-difluorophenyl)-2-fluorobenzoate
CID 75488422

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate (CID 168604281) is methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cccc(/N=C(\N)N=C(N)N)c2)cc1F.
What is the InChIKey of methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate?
The InChIKey is FCZYNLKUIRDUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-24-14(23)12-6-5-10(8-13(12)17)9-3-2-4-11(7-9)21-16(20)22-15(18)19/h2-8H,1H3,(H6,18,19,20,21,22).
What are the key properties of methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate?
methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate has a molecular weight of 329.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 168604281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).