N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride

C9H8ClF4N3O — CID 23212872

IUPACN-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H7F4N3O.ClH/c10-6-2-1-4(9(11,12)13)3-5(6)7(17)16-8(14)15;/h1-3H,(H4,14,15,16,17);1H
InChIKeyVDANVNYFIKDZAP-UHFFFAOYSA-N
MW285.63 g/mol
LogP1.68
Rot. Bonds1

About N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride

N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 23212872) has the molecular formula C9H8ClF4N3O and a molecular weight of 285.63 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID23212872
Molecular FormulaC9H8ClF4N3O
Molecular Weight285.63 g/mol
Exact Mass285.03
IUPAC NameN-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H7F4N3O.ClH/c10-6-2-1-4(9(11,12)13)3-5(6)7(17)16-8(14)15;/h1-3H,(H4,14,15,16,17);1H
InChIKeyVDANVNYFIKDZAP-UHFFFAOYSA-N
XLogP1.68
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.63
LogP ≤ 51.68
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

N-(diaminomethylidene)-2,5-difluorobenzamide
CID 84551330
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 22446891
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
CID 18925631
2-[2-fluoro-5-(trifluoromethyl)phenyl]guanidine
CID 22120088
(1Z)-2-fluoro-N-hydroxy-5-(trifluoromethyl)benzenecarboximidoyl chloride
CID 87352351
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
CID 146507956
N-(2-amino-2-oxoethoxy)-2-fluoro-5-(trifluoromethyl)benzamide
CID 112551178
N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
CID 67961392
2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid
CID 123850842
N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide
CID 15290113

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride (CID 23212872) is N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride is Cl.NC(N)=NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is VDANVNYFIKDZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3O.ClH/c10-6-2-1-4(9(11,12)13)3-5(6)7(17)16-8(14)15;/h1-3H,(H4,14,15,16,17);1H.
What are the key properties of N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride?
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 285.63 g/mol, XLogP of 1.68, 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-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 23212872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).