N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride

C14H18Cl2F3N5O — CID 142722403

IUPACN'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N/C(N)=N/Cc1cccc(OC(F)(F)F)c1)N1CC=CC1
InChIInChI=1S/C14H16F3N5O.2ClH/c15-14(16,17)23-11-5-3-4-10(8-11)9-20-12(18)21-13(19)22-6-1-2-7-22;;/h1-5,8H,6-7,9H2,(H4,18,19,20,21);2*1H
InChIKeyAFYPLYICYHWWPA-UHFFFAOYSA-N
MW400.23 g/mol
LogP2.43
Rot. Bonds3

About N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride

N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride (PubChem CID 142722403) has the molecular formula C14H18Cl2F3N5O and a molecular weight of 400.23 g/mol. Its IUPAC name is N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
PubChem CID142722403
Molecular FormulaC14H18Cl2F3N5O
Molecular Weight400.23 g/mol
Exact Mass399.08
IUPAC NameN'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N/C(N)=N/Cc1cccc(OC(F)(F)F)c1)N1CC=CC1
InChIInChI=1S/C14H16F3N5O.2ClH/c15-14(16,17)23-11-5-3-4-10(8-11)9-20-12(18)21-13(19)22-6-1-2-7-22;;/h1-5,8H,6-7,9H2,(H4,18,19,20,21);2*1H
InChIKeyAFYPLYICYHWWPA-UHFFFAOYSA-N
XLogP2.43
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.43
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722445
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722385
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093565
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513643
N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513003
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]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142722397
4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
CID 121358281
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048101
N'-[[3-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111093347

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The IUPAC name of N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride (CID 142722403) is N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N/C(N)=N/Cc1cccc(OC(F)(F)F)c1)N1CC=CC1.
What is the InChIKey of N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The InChIKey is AFYPLYICYHWWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O.2ClH/c15-14(16,17)23-11-5-3-4-10(8-11)9-20-12(18)21-13(19)22-6-1-2-7-22;;/h1-5,8H,6-7,9H2,(H4,18,19,20,21);2*1H.
What are the key properties of N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
N'-[N'-[[3-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride has a molecular weight of 400.23 g/mol, XLogP of 2.43, 3 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]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 142722403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).