N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride

C13H17ClF3N5O — CID 156631545

IUPACN'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.N/C(=N/C(N)=N/c1cccc(OC(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C13H16F3N5O.ClH/c14-13(15,16)22-10-5-3-4-9(8-10)19-11(17)20-12(18)21-6-1-2-7-21;/h3-5,8H,1-2,6-7H2,(H4,17,18,19,20);1H
InChIKeyVETIHZJKLKUIGT-UHFFFAOYSA-N
MW351.76 g/mol
LogP2.36
Rot. Bonds2

About N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride

N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 156631545) has the molecular formula C13H17ClF3N5O and a molecular weight of 351.76 g/mol. Its IUPAC name is N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID156631545
Molecular FormulaC13H17ClF3N5O
Molecular Weight351.76 g/mol
Exact Mass351.11
IUPAC NameN'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.N/C(=N/C(N)=N/c1cccc(OC(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C13H16F3N5O.ClH/c14-13(15,16)22-10-5-3-4-9(8-10)19-11(17)20-12(18)21-6-1-2-7-21;/h3-5,8H,1-2,6-7H2,(H4,17,18,19,20);1H
InChIKeyVETIHZJKLKUIGT-UHFFFAOYSA-N
XLogP2.36
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
CID 121358281
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-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 118055936
N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 172764388
N'-[N'-(3-fluorophenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426730
N'-[N'-[4-fluoro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 90246374
N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 78093074
N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720639

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride (CID 156631545) is N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.N/C(=N/C(N)=N/c1cccc(OC(F)(F)F)c1)N1CCCC1.
What is the InChIKey of N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is VETIHZJKLKUIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O.ClH/c14-13(15,16)22-10-5-3-4-9(8-10)19-11(17)20-12(18)21-6-1-2-7-21;/h3-5,8H,1-2,6-7H2,(H4,17,18,19,20);1H.
What are the key properties of N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 351.76 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 156631545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).