1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea

C8H15F3N4O — CID 108865910

IUPAC1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea
SMILESO=C(NCCN1CCNCC1)NC(F)(F)F
InChIInChI=1S/C8H15F3N4O/c9-8(10,11)14-7(16)13-3-6-15-4-1-12-2-5-15/h12H,1-6H2,(H2,13,14,16)
InChIKeyFZDCHTFDZSACJT-UHFFFAOYSA-N
MW240.23 g/mol
LogP-0.29
Rot. Bonds3

About 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea

1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea (PubChem CID 108865910) has the molecular formula C8H15F3N4O and a molecular weight of 240.23 g/mol. Its IUPAC name is 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea
PubChem CID108865910
Molecular FormulaC8H15F3N4O
Molecular Weight240.23 g/mol
Exact Mass240.12
IUPAC Name1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea
SMILESO=C(NCCN1CCNCC1)NC(F)(F)F
InChIInChI=1S/C8H15F3N4O/c9-8(10,11)14-7(16)13-3-6-15-4-1-12-2-5-15/h12H,1-6H2,(H2,13,14,16)
InChIKeyFZDCHTFDZSACJT-UHFFFAOYSA-N
XLogP-0.29
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-3-(2-piperazin-1-ylethyl)urea
CID 108909147
1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea
CID 43443413
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119447265
3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 64700080
1-[(E)-but-1-enyl]-3-(2-piperazin-1-ylethyl)urea
CID 108910627
1-cyclohexyl-3-(2-piperazin-1-ylethyl)urea
CID 4056008
3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 61408498
2,2-dimethyl-N-[3-oxo-3-(2-piperazin-1-ylethylamino)propyl]propanamide
CID 119445483
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814
1-[(E)-2-cyclopropylethenyl]-3-(2-piperazin-1-ylethyl)urea
CID 108915794

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea (CID 108865910) is 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea is O=C(NCCN1CCNCC1)NC(F)(F)F.
What is the InChIKey of 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea?
The InChIKey is FZDCHTFDZSACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N4O/c9-8(10,11)14-7(16)13-3-6-15-4-1-12-2-5-15/h12H,1-6H2,(H2,13,14,16).
What are the key properties of 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea?
1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea has a molecular weight of 240.23 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).