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

C14H18Cl2F3N5 — CID 142722445

IUPACN'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N/C(N)=N/Cc1cccc(C(F)(F)F)c1)N1CC=CC1
InChIInChI=1S/C14H16F3N5.2ClH/c15-14(16,17)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
InChIKeyKKFCNPCFKCRKSQ-UHFFFAOYSA-N
MW384.23 g/mol
LogP2.55
Rot. Bonds2

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

N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride (PubChem CID 142722445) has the molecular formula C14H18Cl2F3N5 and a molecular weight of 384.23 g/mol. Its IUPAC name is N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
PubChem CID142722445
Molecular FormulaC14H18Cl2F3N5
Molecular Weight384.23 g/mol
Exact Mass383.09
IUPAC NameN'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N/C(N)=N/Cc1cccc(C(F)(F)F)c1)N1CC=CC1
InChIInChI=1S/C14H16F3N5.2ClH/c15-14(16,17)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
InChIKeyKKFCNPCFKCRKSQ-UHFFFAOYSA-N
XLogP2.55
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.55
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513003
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722385
N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026746
4-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919533
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide
CID 142722371
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722489
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720656
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
N'-amino-2-[3-(trifluoromethyl)phenyl]ethanimidamide
CID 77077245
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The IUPAC name of N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride (CID 142722445) is N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N/C(N)=N/Cc1cccc(C(F)(F)F)c1)N1CC=CC1.
What is the InChIKey of N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The InChIKey is KKFCNPCFKCRKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5.2ClH/c15-14(16,17)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-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride has a molecular weight of 384.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 142722445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).