1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea

C9H8Cl2F3N3O — CID 134106255

IUPAC1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea
SMILESO=C(NNCC(F)(F)F)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C9H8Cl2F3N3O/c10-5-2-1-3-6(11)7(5)16-8(18)17-15-4-9(12,13)14/h1-3,15H,4H2,(H2,16,17,18)
InChIKeyWBJAYXCXFVTXOM-UHFFFAOYSA-N
MW302.08 g/mol
LogP3.18
Rot. Bonds3

About 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea

1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea (PubChem CID 134106255) has the molecular formula C9H8Cl2F3N3O and a molecular weight of 302.08 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea
PubChem CID134106255
Molecular FormulaC9H8Cl2F3N3O
Molecular Weight302.08 g/mol
Exact Mass301.00
IUPAC Name1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea
SMILESO=C(NNCC(F)(F)F)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C9H8Cl2F3N3O/c10-5-2-1-3-6(11)7(5)16-8(18)17-15-4-9(12,13)14/h1-3,15H,4H2,(H2,16,17,18)
InChIKeyWBJAYXCXFVTXOM-UHFFFAOYSA-N
XLogP3.18
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea (CID 134106255) is 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea is O=C(NNCC(F)(F)F)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea?
The InChIKey is WBJAYXCXFVTXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F3N3O/c10-5-2-1-3-6(11)7(5)16-8(18)17-15-4-9(12,13)14/h1-3,15H,4H2,(H2,16,17,18).
What are the key properties of 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea?
1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea has a molecular weight of 302.08 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)urea is sourced from PubChem (CID 134106255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).