1-amino-3-(5,5,5-trifluoropentyl)urea

C6H12F3N3O — CID 115521677

IUPAC1-amino-3-(5,5,5-trifluoropentyl)urea
SMILESNNC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C6H12F3N3O/c7-6(8,9)3-1-2-4-11-5(13)12-10/h1-4,10H2,(H2,11,12,13)
InChIKeyWASMZGWDRCLQMU-UHFFFAOYSA-N
MW199.18 g/mol
LogP0.89
Rot. Bonds4

About 1-amino-3-(5,5,5-trifluoropentyl)urea

1-amino-3-(5,5,5-trifluoropentyl)urea (PubChem CID 115521677) has the molecular formula C6H12F3N3O and a molecular weight of 199.18 g/mol. Its IUPAC name is 1-amino-3-(5,5,5-trifluoropentyl)urea.

Molecular Properties

Compound Name1-amino-3-(5,5,5-trifluoropentyl)urea
PubChem CID115521677
Molecular FormulaC6H12F3N3O
Molecular Weight199.18 g/mol
Exact Mass199.09
IUPAC Name1-amino-3-(5,5,5-trifluoropentyl)urea
SMILESNNC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C6H12F3N3O/c7-6(8,9)3-1-2-4-11-5(13)12-10/h1-4,10H2,(H2,11,12,13)
InChIKeyWASMZGWDRCLQMU-UHFFFAOYSA-N
XLogP0.89
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-amino-3-(5,5,5-trifluoropentyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5,5,5-trifluoropentyl)urea?
The IUPAC name of 1-amino-3-(5,5,5-trifluoropentyl)urea (CID 115521677) is 1-amino-3-(5,5,5-trifluoropentyl)urea.
What is the SMILES notation for 1-amino-3-(5,5,5-trifluoropentyl)urea?
The canonical SMILES for 1-amino-3-(5,5,5-trifluoropentyl)urea is NNC(=O)NCCCCC(F)(F)F.
What is the InChIKey of 1-amino-3-(5,5,5-trifluoropentyl)urea?
The InChIKey is WASMZGWDRCLQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O/c7-6(8,9)3-1-2-4-11-5(13)12-10/h1-4,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(5,5,5-trifluoropentyl)urea?
1-amino-3-(5,5,5-trifluoropentyl)urea has a molecular weight of 199.18 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5,5,5-trifluoropentyl)urea is sourced from PubChem (CID 115521677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).