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

C16H29F6N5 — CID 109376375

IUPACN-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F6N5/c1-4-23-14(24-6-5-7-25(3)12-15(17,18)19)27-10-8-26(9-11-27)13(2)16(20,21)22/h13H,4-12H2,1-3H3,(H,23,24)
InChIKeyZFPHHHFPTFZILW-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.40
Rot. Bonds7

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

N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376375) has the molecular formula C16H29F6N5 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376375
Molecular FormulaC16H29F6N5
Molecular Weight405.43 g/mol
Exact Mass405.23
IUPAC NameN-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F6N5/c1-4-23-14(24-6-5-7-25(3)12-15(17,18)19)27-10-8-26(9-11-27)13(2)16(20,21)22/h13H,4-12H2,1-3H3,(H,23,24)
InChIKeyZFPHHHFPTFZILW-UHFFFAOYSA-N
XLogP2.40
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.40
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-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376375) is N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is ZFPHHHFPTFZILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F6N5/c1-4-23-14(24-6-5-7-25(3)12-15(17,18)19)27-10-8-26(9-11-27)13(2)16(20,21)22/h13H,4-12H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 405.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).