3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

C9H9F3N4O — CID 22076624

IUPAC3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)5-1-4(2-6(13)3-5)7(17)16-8(14)15/h1-3H,13H2,(H4,14,15,16,17)
InChIKeyGLCKPUHYQXJYTG-UHFFFAOYSA-N
MW246.19 g/mol
LogP0.70
Rot. Bonds1

About 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (PubChem CID 22076624) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
PubChem CID22076624
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)5-1-4(2-6(13)3-5)7(17)16-8(14)15/h1-3H,13H2,(H4,14,15,16,17)
InChIKeyGLCKPUHYQXJYTG-UHFFFAOYSA-N
XLogP0.70
TPSA107.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22077764
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
CID 14346364
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide
CID 146033793
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 22446891
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
3,5-bis(trifluoromethyl)benzoyl isothiocyanate
CID 16776495
3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline
CID 23368887
2-[3-amino-5-(trifluoromethyl)phenoxy]acetamide
CID 21049544
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
N-(1-aminoethylidene)-4-(trifluoromethyl)benzamide
CID 142003582

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (CID 22076624) is 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The InChIKey is GLCKPUHYQXJYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c10-9(11,12)5-1-4(2-6(13)3-5)7(17)16-8(14)15/h1-3H,13H2,(H4,14,15,16,17).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide has a molecular weight of 246.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22076624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).