N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H25F4IN4 — CID 109376088

IUPACN-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CC1c1ccccc1F)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H24F4N4.HI/c1-12(18(20,21)22)25-7-9-26(10-8-25)17(23-2)24-16-11-14(16)13-5-3-4-6-15(13)19;/h3-6,12,14,16H,7-11H2,1-2H3,(H,23,24);1H
InChIKeyIGANNERLAVNQAK-UHFFFAOYSA-N
MW500.32 g/mol
LogP3.44
Rot. Bonds3

About N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376088) has the molecular formula C18H25F4IN4 and a molecular weight of 500.32 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376088
Molecular FormulaC18H25F4IN4
Molecular Weight500.32 g/mol
Exact Mass500.11
IUPAC NameN-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CC1c1ccccc1F)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H24F4N4.HI/c1-12(18(20,21)22)25-7-9-26(10-8-25)17(23-2)24-16-11-14(16)13-5-3-4-6-15(13)19;/h3-6,12,14,16H,7-11H2,1-2H3,(H,23,24);1H
InChIKeyIGANNERLAVNQAK-UHFFFAOYSA-N
XLogP3.44
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 53.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376088) is N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1CC1c1ccccc1F)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IGANNERLAVNQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N4.HI/c1-12(18(20,21)22)25-7-9-26(10-8-25)17(23-2)24-16-11-14(16)13-5-3-4-6-15(13)19;/h3-6,12,14,16H,7-11H2,1-2H3,(H,23,24);1H.
What are the key properties of N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 500.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)cyclopropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).