N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride

C11H13ClF3N3O — CID 19601150

IUPACN-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3N3O.ClH/c12-11(13,14)6-5-7-1-3-8(4-2-7)9(18)17-10(15)16;/h1-4H,5-6H2,(H4,15,16,17,18);1H
InChIKeyCXGIDGRJFMMVEI-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.02
Rot. Bonds3

About N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride

N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride (PubChem CID 19601150) has the molecular formula C11H13ClF3N3O and a molecular weight of 295.69 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride
PubChem CID19601150
Molecular FormulaC11H13ClF3N3O
Molecular Weight295.69 g/mol
Exact Mass295.07
IUPAC NameN-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3N3O.ClH/c12-11(13,14)6-5-7-1-3-8(4-2-7)9(18)17-10(15)16;/h1-4H,5-6H2,(H4,15,16,17,18);1H
InChIKeyCXGIDGRJFMMVEI-UHFFFAOYSA-N
XLogP2.02
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.02
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-(3,3,3-trifluoropropyl)benzamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride (CID 19601150) is N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride is Cl.NC(N)=NC(=O)c1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride?
The InChIKey is CXGIDGRJFMMVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O.ClH/c12-11(13,14)6-5-7-1-3-8(4-2-7)9(18)17-10(15)16;/h1-4H,5-6H2,(H4,15,16,17,18);1H.
What are the key properties of N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride?
N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride has a molecular weight of 295.69 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(3,3,3-trifluoropropyl)benzamide;hydrochloride is sourced from PubChem (CID 19601150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).