N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride

C13H17ClF3N5O — CID 171158004

IUPACN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C13H16F3N5O.ClH/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H
InChIKeyFSEAYPJRYNBFTN-UHFFFAOYSA-N
MW351.76 g/mol
LogP2.36
Rot. Bonds2

About N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride

N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 171158004) has the molecular formula C13H17ClF3N5O and a molecular weight of 351.76 g/mol. Its IUPAC name is N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID171158004
Molecular FormulaC13H17ClF3N5O
Molecular Weight351.76 g/mol
Exact Mass351.11
IUPAC NameN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C13H16F3N5O.ClH/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H
InChIKeyFSEAYPJRYNBFTN-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'-[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
4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123271421
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
3-methyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123330653
N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 172764388
N'-[N'-(4-methoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123407379
4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 118057191
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 123730024
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 172724102

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride (CID 171158004) is N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.NC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is FSEAYPJRYNBFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O.ClH/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H.
What are the key properties of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
N'-[N'-[4-(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'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 171158004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).