N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C14H27F3N4 — CID 109377121

IUPACN'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-4-5-6-7-19-13(18-3)21-10-8-20(9-11-21)12(2)14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyOCUJKVLOCUKHHY-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.32
Rot. Bonds5

About N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377121) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377121
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC NameN'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-4-5-6-7-19-13(18-3)21-10-8-20(9-11-21)12(2)14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyOCUJKVLOCUKHHY-UHFFFAOYSA-N
XLogP2.32
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377121) is N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is OCUJKVLOCUKHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-4-5-6-7-19-13(18-3)21-10-8-20(9-11-21)12(2)14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19).
What are the key properties of N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 308.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).