2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

C9H7ClF3N3O — CID 15841108

IUPAC2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H7ClF3N3O/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)
InChIKeyVATLPECYCDPEGU-UHFFFAOYSA-N
MW265.62 g/mol
LogP1.77
Rot. Bonds1

About 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (PubChem CID 15841108) has the molecular formula C9H7ClF3N3O and a molecular weight of 265.62 g/mol. Its IUPAC name is 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
PubChem CID15841108
Molecular FormulaC9H7ClF3N3O
Molecular Weight265.62 g/mol
Exact Mass265.02
IUPAC Name2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H7ClF3N3O/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)
InChIKeyVATLPECYCDPEGU-UHFFFAOYSA-N
XLogP1.77
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.62
LogP ≤ 51.77
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 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (CID 15841108) is 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The InChIKey is VATLPECYCDPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3O/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).
What are the key properties of 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide has a molecular weight of 265.62 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 15841108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).