N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H24F4N4 — CID 109376161

IUPACN-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H24F4N4/c1-13(17(19,20)21)24-8-10-25(11-9-24)16(22-2)23-7-6-14-4-3-5-15(18)12-14/h3-5,12-13H,6-11H2,1-2H3,(H,22,23)
InChIKeyDPONCCIIPVCBPH-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.51
Rot. Bonds4

About N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376161) has the molecular formula C17H24F4N4 and a molecular weight of 360.40 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376161
Molecular FormulaC17H24F4N4
Molecular Weight360.40 g/mol
Exact Mass360.19
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H24F4N4/c1-13(17(19,20)21)24-8-10-25(11-9-24)16(22-2)23-7-6-14-4-3-5-15(18)12-14/h3-5,12-13H,6-11H2,1-2H3,(H,22,23)
InChIKeyDPONCCIIPVCBPH-UHFFFAOYSA-N
XLogP2.51
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378637
N-[2-(4-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376211
N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378113
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376638
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377005
N'-methyl-N-[3-(2-phenylethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379268
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378651
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111396532
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376263
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377233
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]benzamide
CID 109378990

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376161) is N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is DPONCCIIPVCBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4N4/c1-13(17(19,20)21)24-8-10-25(11-9-24)16(22-2)23-7-6-14-4-3-5-15(18)12-14/h3-5,12-13H,6-11H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 360.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).