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

C14H24F6N4O — CID 109376723

IUPACN'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H24F6N4O/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)
InChIKeyPTZOITUEHMJSFO-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.10
Rot. Bonds6

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

N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376723) has the molecular formula C14H24F6N4O and a molecular weight of 378.36 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.

Molecular Properties

Compound NameN'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376723
Molecular FormulaC14H24F6N4O
Molecular Weight378.36 g/mol
Exact Mass378.19
IUPAC NameN'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H24F6N4O/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)
InChIKeyPTZOITUEHMJSFO-UHFFFAOYSA-N
XLogP2.10
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.10
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'}

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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?
The IUPAC name of N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376723) is N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
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?
The canonical SMILES for N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCCOCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is PTZOITUEHMJSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6N4O/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).
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?
N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 378.36 g/mol, XLogP of 2.10, 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 is sourced from PubChem (CID 109376723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).