N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide

C11H22F3N5O — CID 104885928

IUPACN-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
SMILESCOCC(C)/N=C(\NN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N5O/c1-9(7-20-2)16-10(17-15)19-5-3-18(4-6-19)8-11(12,13)14/h9H,3-8,15H2,1-2H3,(H,16,17)
InChIKeyNZWXSXDJBLKRQO-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.02
Rot. Bonds4

About N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide

N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide (PubChem CID 104885928) has the molecular formula C11H22F3N5O and a molecular weight of 297.33 g/mol. Its IUPAC name is N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
PubChem CID104885928
Molecular FormulaC11H22F3N5O
Molecular Weight297.33 g/mol
Exact Mass297.18
IUPAC NameN-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
SMILESCOCC(C)/N=C(\NN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N5O/c1-9(7-20-2)16-10(17-15)19-5-3-18(4-6-19)8-11(12,13)14/h9H,3-8,15H2,1-2H3,(H,16,17)
InChIKeyNZWXSXDJBLKRQO-UHFFFAOYSA-N
XLogP0.02
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-(1-methoxypropan-2-yl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884155
3-Amino-2-(1-methoxypropan-2-yl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884422
3-Amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884423
3-Amino-2-(3-methoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884427
3-Amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884431
3-Amino-1-ethyl-2-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884441
3-Amino-1-cyclopropyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884453
3-Amino-2-(1-methoxypropan-2-yl)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884474
N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885930
N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885932
N-amino-N'-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885934
N-amino-N'-(2-methoxyethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885936

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The IUPAC name of N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide (CID 104885928) is N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide is COCC(C)/N=C(\NN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The InChIKey is NZWXSXDJBLKRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N5O/c1-9(7-20-2)16-10(17-15)19-5-3-18(4-6-19)8-11(12,13)14/h9H,3-8,15H2,1-2H3,(H,16,17).
What are the key properties of N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide has a molecular weight of 297.33 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 104885928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).