N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide

C9H7F4N3O — CID 15290113

IUPACN-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C9H7F4N3O/c10-6-4(7(17)16-8(14)15)2-1-3-5(6)9(11,12)13/h1-3H,(H4,14,15,16,17)
InChIKeyNUEHEGJNOAMJPX-UHFFFAOYSA-N
MW249.17 g/mol
LogP1.26
Rot. Bonds1

About N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 15290113) has the molecular formula C9H7F4N3O and a molecular weight of 249.17 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID15290113
Molecular FormulaC9H7F4N3O
Molecular Weight249.17 g/mol
Exact Mass249.05
IUPAC NameN-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C9H7F4N3O/c10-6-4(7(17)16-8(14)15)2-1-3-5(6)9(11,12)13/h1-3H,(H4,14,15,16,17)
InChIKeyNUEHEGJNOAMJPX-UHFFFAOYSA-N
XLogP1.26
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 51.26
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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Related Compounds

2-fluoro-3-(trifluoromethyl)benzoyl chloride
CID 2737559
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136
N-[2-(carbamoylamino)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885734
2-fluoro-N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82723802
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
2-fluoro-N-(1,2-oxazol-4-yl)-3-(trifluoromethyl)benzamide
CID 79884775
2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 115682836
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
N-[(2Z)-1-amino-2-[(2,6-difluorophenyl)hydrazinylidene]ethylidene]-2-(trifluoromethyl)benzamide
CID 135275969
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
2-hydroxy-3-(trifluoromethyl)benzamide;hydrochloride
CID 141021225
N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide
CID 18925751

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide (CID 15290113) is N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is NUEHEGJNOAMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3O/c10-6-4(7(17)16-8(14)15)2-1-3-5(6)9(11,12)13/h1-3H,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 249.17 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15290113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).