1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea

C11H11Cl6N3O — CID 3090822

IUPAC1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea
SMILESCN(C)C(=O)NC(Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl6N3O/c1-20(2)10(21)19-9(11(15,16)17)18-8-6(13)3-5(12)4-7(8)14/h3-4,9,18H,1-2H3,(H,19,21)
InChIKeyDTNBUYWXXORPMR-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.03
Rot. Bonds3

About 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea

1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea (PubChem CID 3090822) has the molecular formula C11H11Cl6N3O and a molecular weight of 413.95 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea
PubChem CID3090822
Molecular FormulaC11H11Cl6N3O
Molecular Weight413.95 g/mol
Exact Mass410.90
IUPAC Name1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea
SMILESCN(C)C(=O)NC(Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl6N3O/c1-20(2)10(21)19-9(11(15,16)17)18-8-6(13)3-5(12)4-7(8)14/h3-4,9,18H,1-2H3,(H,19,21)
InChIKeyDTNBUYWXXORPMR-UHFFFAOYSA-N
XLogP5.03
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea (CID 3090822) is 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea is CN(C)C(=O)NC(Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea?
The InChIKey is DTNBUYWXXORPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl6N3O/c1-20(2)10(21)19-9(11(15,16)17)18-8-6(13)3-5(12)4-7(8)14/h3-4,9,18H,1-2H3,(H,19,21).
What are the key properties of 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea?
1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea has a molecular weight of 413.95 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea is sourced from PubChem (CID 3090822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).