1-amino-3-[3-(trifluoromethyl)phenyl]urea

C8H8F3N3O — CID 2777698

IUPAC1-amino-3-[3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)5-2-1-3-6(4-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
InChIKeyKALJZHYDUIZASO-UHFFFAOYSA-N
MW219.17 g/mol
LogP1.70
Rot. Bonds1

About 1-amino-3-[3-(trifluoromethyl)phenyl]urea

1-amino-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2777698) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 1-amino-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2777698
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name1-amino-3-[3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)5-2-1-3-6(4-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
InChIKeyKALJZHYDUIZASO-UHFFFAOYSA-N
XLogP1.70
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-amino-3-[3-(trifluoromethyl)phenyl]urea (CID 2777698) is 1-amino-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-amino-3-[3-(trifluoromethyl)phenyl]urea is NNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-amino-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KALJZHYDUIZASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c9-8(10,11)5-2-1-3-6(4-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15).
What are the key properties of 1-amino-3-[3-(trifluoromethyl)phenyl]urea?
1-amino-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 219.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2777698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).