4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate

C13H16F3N3O2 — CID 162663631

IUPAC4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate
SMILESNC(N)=NCCCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-3-9(4-6-10)11(20)21-8-2-1-7-19-12(17)18/h3-6H,1-2,7-8H2,(H4,17,18,19)
InChIKeyBGNOUJZOPKKQCF-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.92
Rot. Bonds6

About 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate

4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate (PubChem CID 162663631) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate
PubChem CID162663631
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate
SMILESNC(N)=NCCCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-3-9(4-6-10)11(20)21-8-2-1-7-19-12(17)18/h3-6H,1-2,7-8H2,(H4,17,18,19)
InChIKeyBGNOUJZOPKKQCF-UHFFFAOYSA-N
XLogP1.92
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate (CID 162663631) is 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate is NC(N)=NCCCCOC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate?
The InChIKey is BGNOUJZOPKKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-5-3-9(4-6-10)11(20)21-8-2-1-7-19-12(17)18/h3-6H,1-2,7-8H2,(H4,17,18,19).
What are the key properties of 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate?
4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate has a molecular weight of 303.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 162663631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).