N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride

C14H18Cl2F3N5O — CID 172764388

IUPACN'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/c1cc(Cl)cc(OC(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H17ClF3N5O.ClH/c15-9-6-10(8-11(7-9)24-14(16,17)18)21-12(19)22-13(20)23-4-2-1-3-5-23;/h6-8H,1-5H2,(H4,19,20,21,22);1H
InChIKeyMCQCWQDLODWFPD-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.41
Rot. Bonds2

About N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride

N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride (PubChem CID 172764388) has the molecular formula C14H18Cl2F3N5O and a molecular weight of 400.23 g/mol. Its IUPAC name is N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
PubChem CID172764388
Molecular FormulaC14H18Cl2F3N5O
Molecular Weight400.23 g/mol
Exact Mass399.08
IUPAC NameN'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/c1cc(Cl)cc(OC(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H17ClF3N5O.ClH/c15-9-6-10(8-11(7-9)24-14(16,17)18)21-12(19)22-13(20)23-4-2-1-3-5-23;/h6-8H,1-5H2,(H4,19,20,21,22);1H
InChIKeyMCQCWQDLODWFPD-UHFFFAOYSA-N
XLogP3.41
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.41
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'-(3,5-dichlorophenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 172705203
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
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'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720639
N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 78093074
N'-[N'-[4-fluoro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 90246374
N'-[N'-(3,5-dimethoxyphenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 162326479
N'-[N'-(3-chlorophenyl)carbamimidoyl]piperidine-1-carboximidamide
CID 141426673

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride (CID 172764388) is N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride is Cl.NC(=N/C(N)=N/c1cc(Cl)cc(OC(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride?
The InChIKey is MCQCWQDLODWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N5O.ClH/c15-9-6-10(8-11(7-9)24-14(16,17)18)21-12(19)22-13(20)23-4-2-1-3-5-23;/h6-8H,1-5H2,(H4,19,20,21,22);1H.
What are the key properties of N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride?
N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride has a molecular weight of 400.23 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 172764388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).