2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea

C6H12F3N3O2 — CID 83113964

IUPAC2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea
SMILESNC(=O)NCCNCC(O)C(F)(F)F
InChIInChI=1S/C6H12F3N3O2/c7-6(8,9)4(13)3-11-1-2-12-5(10)14/h4,11,13H,1-3H2,(H3,10,12,14)
InChIKeyBCGYXCVNMPLLHN-UHFFFAOYSA-N
MW215.17 g/mol
LogP-0.83
Rot. Bonds5

About 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea

2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea (PubChem CID 83113964) has the molecular formula C6H12F3N3O2 and a molecular weight of 215.17 g/mol. Its IUPAC name is 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea.

Molecular Properties

Compound Name2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea
PubChem CID83113964
Molecular FormulaC6H12F3N3O2
Molecular Weight215.17 g/mol
Exact Mass215.09
IUPAC Name2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea
SMILESNC(=O)NCCNCC(O)C(F)(F)F
InChIInChI=1S/C6H12F3N3O2/c7-6(8,9)4(13)3-11-1-2-12-5(10)14/h4,11,13H,1-3H2,(H3,10,12,14)
InChIKeyBCGYXCVNMPLLHN-UHFFFAOYSA-N
XLogP-0.83
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea?
The IUPAC name of 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea (CID 83113964) is 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea.
What is the SMILES notation for 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea?
The canonical SMILES for 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea is NC(=O)NCCNCC(O)C(F)(F)F.
What is the InChIKey of 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea?
The InChIKey is BCGYXCVNMPLLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O2/c7-6(8,9)4(13)3-11-1-2-12-5(10)14/h4,11,13H,1-3H2,(H3,10,12,14).
What are the key properties of 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea?
2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea has a molecular weight of 215.17 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethylurea is sourced from PubChem (CID 83113964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).