N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C14H25F6IN4O — CID 109376722

IUPACN'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H24F6N4O.HI/c1-11(14(18,19)20)23-5-7-24(8-6-23)12(21-2)22-4-3-9-25-10-13(15,16)17;/h11H,3-10H2,1-2H3,(H,21,22);1H
InChIKeyBLWUHDLFZWZAAB-UHFFFAOYSA-N
MW506.27 g/mol
LogP2.72
Rot. Bonds6

About N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376722) has the molecular formula C14H25F6IN4O and a molecular weight of 506.27 g/mol. Its IUPAC name is N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376722
Molecular FormulaC14H25F6IN4O
Molecular Weight506.27 g/mol
Exact Mass506.10
IUPAC NameN'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H24F6N4O.HI/c1-11(14(18,19)20)23-5-7-24(8-6-23)12(21-2)22-4-3-9-25-10-13(15,16)17;/h11H,3-10H2,1-2H3,(H,21,22);1H
InChIKeyBLWUHDLFZWZAAB-UHFFFAOYSA-N
XLogP2.72
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
CID 86778663
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376080
N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376081
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376216
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376316
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376317
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376384
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376385

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376722) is N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BLWUHDLFZWZAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6N4O.HI/c1-11(14(18,19)20)23-5-7-24(8-6-23)12(21-2)22-4-3-9-25-10-13(15,16)17;/h11H,3-10H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.27 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).