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

C10H19F3N4 — CID 62967358

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
SMILES[H]/N=C(\N)CC(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N4/c1-8(6-9(14)15)17-4-2-16(3-5-17)7-10(11,12)13/h8H,2-7H2,1H3,(H3,14,15)
InChIKeyNOIGGYCXXRKJIJ-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.88
Rot. Bonds4

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

3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide (PubChem CID 62967358) has the molecular formula C10H19F3N4 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
PubChem CID62967358
Molecular FormulaC10H19F3N4
Molecular Weight252.28 g/mol
Exact Mass252.16
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
SMILES[H]/N=C(\N)CC(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N4/c1-8(6-9(14)15)17-4-2-16(3-5-17)7-10(11,12)13/h8H,2-7H2,1H3,(H3,14,15)
InChIKeyNOIGGYCXXRKJIJ-UHFFFAOYSA-N
XLogP0.88
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 50.88
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
6-Ethyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
CID 144563742
6-Methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine
CID 144563768
4-Butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
CID 163969478
N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 55139614
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanimidamide
CID 55139805
5-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]pentanimidamide
CID 55139806
3-[2,2-Difluoroethyl(propan-2-yl)amino]propanimidamide
CID 61585418
3-[Propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 61585498
3-[Ethyl(2,2,2-trifluoroethyl)amino]butanimidamide
CID 61604557
3-[Propyl(2,2,2-trifluoroethyl)amino]butanimidamide
CID 61604561
4-[Propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide
CID 61604616

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide (CID 62967358) is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide is [H]/N=C(\N)CC(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide?
The InChIKey is NOIGGYCXXRKJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4/c1-8(6-9(14)15)17-4-2-16(3-5-17)7-10(11,12)13/h8H,2-7H2,1H3,(H3,14,15).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide?
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide has a molecular weight of 252.28 g/mol, XLogP of 0.88, 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]butanimidamide is sourced from PubChem (CID 62967358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).