3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide

C9H17F3N4 — CID 62967182

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4/c10-9(11,12)7-16-5-3-15(4-6-16)2-1-8(13)14/h1-7H2,(H3,13,14)
InChIKeyLSOSJPBHWKQVEN-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.49
Rot. Bonds4

About 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide

3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (PubChem CID 62967182) has the molecular formula C9H17F3N4 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
PubChem CID62967182
Molecular FormulaC9H17F3N4
Molecular Weight238.26 g/mol
Exact Mass238.14
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4/c10-9(11,12)7-16-5-3-15(4-6-16)2-1-8(13)14/h1-7H2,(H3,13,14)
InChIKeyLSOSJPBHWKQVEN-UHFFFAOYSA-N
XLogP0.49
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-Trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine
CID 79964690
4-Butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
CID 163969478
N'-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 55139613
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanimidamide
CID 55139805
5-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]pentanimidamide
CID 55139806
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]ethanimidamide
CID 62967010
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]pentanimidamide
CID 62967183
2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 62967357
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanimidamide
CID 62967358
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanimidamide
CID 62967530
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanimidamide
CID 62967531
1-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propan-1-imine
CID 63181505

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (CID 62967182) is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is [H]/N=C(\N)CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The InChIKey is LSOSJPBHWKQVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4/c10-9(11,12)7-16-5-3-15(4-6-16)2-1-8(13)14/h1-7H2,(H3,13,14).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide has a molecular weight of 238.26 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 62967182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).