N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide

C12H10FN3O — CID 15388922

IUPACN-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide
SMILESNC(N)=NC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C12H10FN3O/c13-10-6-5-9(11(17)16-12(14)15)7-3-1-2-4-8(7)10/h1-6H,(H4,14,15,16,17)
InChIKeyKGHDBAGHEPAPQJ-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.39
Rot. Bonds1

About N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide

N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide (PubChem CID 15388922) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide
PubChem CID15388922
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC NameN-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide
SMILESNC(N)=NC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C12H10FN3O/c13-10-6-5-9(11(17)16-12(14)15)7-3-1-2-4-8(7)10/h1-6H,(H4,14,15,16,17)
InChIKeyKGHDBAGHEPAPQJ-UHFFFAOYSA-N
XLogP1.39
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide (CID 15388922) is N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide is NC(N)=NC(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide?
The InChIKey is KGHDBAGHEPAPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c13-10-6-5-9(11(17)16-12(14)15)7-3-1-2-4-8(7)10/h1-6H,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide?
N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide has a molecular weight of 231.23 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-fluoronaphthalene-1-carboxamide is sourced from PubChem (CID 15388922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).