3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid

C11H12Cl4N2O3 — CID 8799

IUPAC3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid
SMILESCN(C)C(=O)Nc1ccc(Cl)cc1.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7)
InChIKeyDUQGREMIROGTTD-UHFFFAOYSA-N
MW362.04 g/mol
LogP3.87
Rot. Bonds1

About 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid

3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid (PubChem CID 8799) has the molecular formula C11H12Cl4N2O3 and a molecular weight of 362.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid
PubChem CID8799
Molecular FormulaC11H12Cl4N2O3
Molecular Weight362.04 g/mol
Exact Mass359.96
IUPAC Name3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid
SMILESCN(C)C(=O)Nc1ccc(Cl)cc1.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7)
InChIKeyDUQGREMIROGTTD-UHFFFAOYSA-N
XLogP3.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.04
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diuron
CID 3120
Monuron
CID 8800
Monolinuron
CID 15629
Monomethylmonuron
CID 79309
N'-(3-Chlorophenyl)-N,N-dimethylurea
CID 11480
1-(4-Chlorophenyl)-3-(2-hydroxyethyl)urea
CID 2235745
Fenuron tca
CID 20565
1-Butyl-3-(4-chlorophenyl)urea
CID 236229
1-(4-Chlorophenyl)-3-propylurea
CID 269029
ST50544519
CID 302981
3-(2,4-Dichlorophenyl)-1,1-dimethylurea
CID 303028
Urea, N'-(4-chlorophenyl)-N-methyl-N-phenyl-
CID 711275

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid?
The IUPAC name of 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid (CID 8799) is 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid is CN(C)C(=O)Nc1ccc(Cl)cc1.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid?
The InChIKey is DUQGREMIROGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7).
What are the key properties of 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid?
3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid has a molecular weight of 362.04 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1-dimethylurea;2,2,2-trichloroacetic acid is sourced from PubChem (CID 8799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).