N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide

C13H17ClFN3 — CID 111045730

IUPACN'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C13H17ClFN3/c14-11-8-10(4-5-12(11)15)9-17-13(16)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H2,16,17)
InChIKeyXHFCHFBXBFODOH-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.78
Rot. Bonds2

About N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide

N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide (PubChem CID 111045730) has the molecular formula C13H17ClFN3 and a molecular weight of 269.75 g/mol. Its IUPAC name is N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide
PubChem CID111045730
Molecular FormulaC13H17ClFN3
Molecular Weight269.75 g/mol
Exact Mass269.11
IUPAC NameN'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C13H17ClFN3/c14-11-8-10(4-5-12(11)15)9-17-13(16)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H2,16,17)
InChIKeyXHFCHFBXBFODOH-UHFFFAOYSA-N
XLogP2.78
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.78
H-Bond Donors ≤ 51
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'-[(3-chloro-4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045706
N'-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720621
N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide
CID 122096001
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
CID 142720634
N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111068448
N'-[2-(4-chlorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111024810
N'-[(6-chloro-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111041986
N'-[(4-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026011
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720656
N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide
CID 99851350
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026746

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide (CID 111045730) is N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide is N/C(=N\Cc1ccc(F)c(Cl)c1)N1CCCCC1.
What is the InChIKey of N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide?
The InChIKey is XHFCHFBXBFODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3/c14-11-8-10(4-5-12(11)15)9-17-13(16)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H2,16,17).
What are the key properties of N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide?
N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide has a molecular weight of 269.75 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111045730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).