N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride

C15H21Cl3F3N5 — CID 142720655

IUPACN'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N/C(N)=N/Cc1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C15H19ClF3N5.2ClH/c16-12-5-4-10(8-11(12)15(17,18)19)9-22-13(20)23-14(21)24-6-2-1-3-7-24;;/h4-5,8H,1-3,6-7,9H2,(H4,20,21,22,23);2*1H
InChIKeyNFBYRWRMBYKFKO-UHFFFAOYSA-N
MW434.72 g/mol
LogP3.82
Rot. Bonds2

About N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride

N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride (PubChem CID 142720655) has the molecular formula C15H21Cl3F3N5 and a molecular weight of 434.72 g/mol. Its IUPAC name is N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
PubChem CID142720655
Molecular FormulaC15H21Cl3F3N5
Molecular Weight434.72 g/mol
Exact Mass433.08
IUPAC NameN'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N/C(N)=N/Cc1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C15H19ClF3N5.2ClH/c16-12-5-4-10(8-11(12)15(17,18)19)9-22-13(20)23-14(21)24-6-2-1-3-7-24;;/h4-5,8H,1-3,6-7,9H2,(H4,20,21,22,23);2*1H
InChIKeyNFBYRWRMBYKFKO-UHFFFAOYSA-N
XLogP3.82
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.72
LogP ≤ 53.82
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'}

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Related Compounds

N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720656
N'-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720621
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722489
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
CID 142720634
N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513003
N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 161285939
N'-[N'-[(4-methylphenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513423
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513643
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093565
N'-[N'-[(4-bromophenyl)methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513636
N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide
CID 111045730

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The IUPAC name of N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride (CID 142720655) is N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N/C(N)=N/Cc1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The InChIKey is NFBYRWRMBYKFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N5.2ClH/c16-12-5-4-10(8-11(12)15(17,18)19)9-22-13(20)23-14(21)24-6-2-1-3-7-24;;/h4-5,8H,1-3,6-7,9H2,(H4,20,21,22,23);2*1H.
What are the key properties of N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride has a molecular weight of 434.72 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 142720655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).