N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride

C9H9ClF3N3O — CID 67604957

IUPACN-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3O.ClH/c10-9(11,12)6-3-1-5(2-4-6)7(16)15-8(13)14;/h1-4H,(H4,13,14,15,16);1H
InChIKeyITGMECDENUJWOB-UHFFFAOYSA-N
MW267.64 g/mol
LogP1.54
Rot. Bonds1

About N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride

N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 67604957) has the molecular formula C9H9ClF3N3O and a molecular weight of 267.64 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride
PubChem CID67604957
Molecular FormulaC9H9ClF3N3O
Molecular Weight267.64 g/mol
Exact Mass267.04
IUPAC NameN-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3O.ClH/c10-9(11,12)6-3-1-5(2-4-6)7(16)15-8(13)14;/h1-4H,(H4,13,14,15,16);1H
InChIKeyITGMECDENUJWOB-UHFFFAOYSA-N
XLogP1.54
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.64
LogP ≤ 51.54
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-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride (CID 67604957) is N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride is Cl.NC(N)=NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is ITGMECDENUJWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O.ClH/c10-9(11,12)6-3-1-5(2-4-6)7(16)15-8(13)14;/h1-4H,(H4,13,14,15,16);1H.
What are the key properties of N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride?
N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 267.64 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 67604957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).