N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride

C15H20ClF4N5 — CID 169428657

IUPACN'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride
SMILESCC1CCCCN1C(N)=N/C(N)=N/c1ccc(F)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H19F4N5.ClH/c1-9-4-2-3-7-24(9)14(21)23-13(20)22-10-5-6-12(16)11(8-10)15(17,18)19;/h5-6,8-9H,2-4,7H2,1H3,(H4,20,21,22,23);1H
InChIKeyIZPBGYNWLKLWAH-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.40
Rot. Bonds1

About N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride

N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride (PubChem CID 169428657) has the molecular formula C15H20ClF4N5 and a molecular weight of 381.81 g/mol. Its IUPAC name is N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride
PubChem CID169428657
Molecular FormulaC15H20ClF4N5
Molecular Weight381.81 g/mol
Exact Mass381.13
IUPAC NameN'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride
SMILESCC1CCCCN1C(N)=N/C(N)=N/c1ccc(F)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H19F4N5.ClH/c1-9-4-2-3-7-24(9)14(21)23-13(20)22-10-5-6-12(16)11(8-10)15(17,18)19;/h5-6,8-9H,2-4,7H2,1H3,(H4,20,21,22,23);1H
InChIKeyIZPBGYNWLKLWAH-UHFFFAOYSA-N
XLogP3.40
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.40
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

2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142722464
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 123850399
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride
CID 162307887
N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 78321874
N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 142722401
methyl N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 143864607
4-methyl-N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 158782554
N'-[N'-[4-fluoro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 90246374
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 172724102
(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride
CID 162335340
N',2-dimethylpiperidine-1-carboximidamide
CID 62358591
N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 78321574

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride (CID 169428657) is N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride is CC1CCCCN1C(N)=N/C(N)=N/c1ccc(F)c(C(F)(F)F)c1.Cl.
What is the InChIKey of N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride?
The InChIKey is IZPBGYNWLKLWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N5.ClH/c1-9-4-2-3-7-24(9)14(21)23-13(20)22-10-5-6-12(16)11(8-10)15(17,18)19;/h5-6,8-9H,2-4,7H2,1H3,(H4,20,21,22,23);1H.
What are the key properties of N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride?
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride has a molecular weight of 381.81 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 169428657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).