N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride

C12H15ClF3N5 — CID 172724102

IUPACN'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/c1ccc(C(F)(F)F)cc1)N1CCC1
InChIInChI=1S/C12H14F3N5.ClH/c13-12(14,15)8-2-4-9(5-3-8)18-10(16)19-11(17)20-6-1-7-20;/h2-5H,1,6-7H2,(H4,16,17,18,19);1H
InChIKeyGXGAVHQOKFWTGT-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.09
Rot. Bonds1

About N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride

N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride (PubChem CID 172724102) has the molecular formula C12H15ClF3N5 and a molecular weight of 321.73 g/mol. Its IUPAC name is N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
PubChem CID172724102
Molecular FormulaC12H15ClF3N5
Molecular Weight321.73 g/mol
Exact Mass321.10
IUPAC NameN'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/c1ccc(C(F)(F)F)cc1)N1CCC1
InChIInChI=1S/C12H14F3N5.ClH/c13-12(14,15)8-2-4-9(5-3-8)18-10(16)19-11(17)20-6-1-7-20;/h2-5H,1,6-7H2,(H4,16,17,18,19);1H
InChIKeyGXGAVHQOKFWTGT-UHFFFAOYSA-N
XLogP2.09
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.09
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

4-methyl-N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 158782554
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide
CID 142722371
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 142722481
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
N'-[N'-(4-aminophenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 154058076
N'-[N'-(4-bromophenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 154012553
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
N'-[N'-(4-phenylphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123601704
4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride
CID 156631539

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride (CID 172724102) is N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride is Cl.NC(=N/C(N)=N/c1ccc(C(F)(F)F)cc1)N1CCC1.
What is the InChIKey of N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride?
The InChIKey is GXGAVHQOKFWTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5.ClH/c13-12(14,15)8-2-4-9(5-3-8)18-10(16)19-11(17)20-6-1-7-20;/h2-5H,1,6-7H2,(H4,16,17,18,19);1H.
What are the key properties of N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride?
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride has a molecular weight of 321.73 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 172724102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).