8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide

C20H15F6N3O — CID 88911428

IUPAC8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)=CCC2
InChIInChI=1S/C20H15F6N3O/c21-19(22,23)12-6-7-14(16(9-12)20(24,25)26)13-3-1-2-10-4-5-11(8-15(10)13)17(30)29-18(27)28/h3-9H,1-2H2,(H4,27,28,29,30)
InChIKeyJVJMWLIENSCUQE-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.52
Rot. Bonds2

About 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide

8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide (PubChem CID 88911428) has the molecular formula C20H15F6N3O and a molecular weight of 427.35 g/mol. Its IUPAC name is 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide
PubChem CID88911428
Molecular FormulaC20H15F6N3O
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC Name8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)=CCC2
InChIInChI=1S/C20H15F6N3O/c21-19(22,23)12-6-7-14(16(9-12)20(24,25)26)13-3-1-2-10-4-5-11(8-15(10)13)17(30)29-18(27)28/h3-9H,1-2H2,(H4,27,28,29,30)
InChIKeyJVJMWLIENSCUQE-UHFFFAOYSA-N
XLogP4.52
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.52
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'}

Analyze 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide?
The IUPAC name of 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide (CID 88911428) is 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide?
The canonical SMILES for 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)=CCC2.
What is the InChIKey of 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide?
The InChIKey is JVJMWLIENSCUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O/c21-19(22,23)12-6-7-14(16(9-12)20(24,25)26)13-3-1-2-10-4-5-11(8-15(10)13)17(30)29-18(27)28/h3-9H,1-2H2,(H4,27,28,29,30).
What are the key properties of 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide?
8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide has a molecular weight of 427.35 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 88911428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).