1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea

C17H14Cl6N2O3 — CID 2834303

IUPAC1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
SMILESO=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)NC(Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H14Cl6N2O3/c18-16(19,20)13(27-11-7-3-1-4-8-11)24-15(26)25-14(17(21,22)23)28-12-9-5-2-6-10-12/h1-10,13-14H,(H2,24,25,26)
InChIKeySFPZUOMORIBRPZ-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.84
Rot. Bonds6

About 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea

1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea (PubChem CID 2834303) has the molecular formula C17H14Cl6N2O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea.

Molecular Properties

Compound Name1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
PubChem CID2834303
Molecular FormulaC17H14Cl6N2O3
Molecular Weight507.03 g/mol
Exact Mass503.91
IUPAC Name1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
SMILESO=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)NC(Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H14Cl6N2O3/c18-16(19,20)13(27-11-7-3-1-4-8-11)24-15(26)25-14(17(21,22)23)28-12-9-5-2-6-10-12/h1-10,13-14H,(H2,24,25,26)
InChIKeySFPZUOMORIBRPZ-UHFFFAOYSA-N
XLogP5.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 4117708
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea
CID 1381271
4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 3092433
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
N-(2,2,2-trichloro-1-phenoxyethyl)morpholine-4-carboxamide
CID 2831270
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide
CID 3118267
2-nitro-N-[(1R)-2,2,2-trichloro-1-phenoxyethyl]benzamide
CID 7036244
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
2,2-diphenyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]acetamide
CID 3281338
2-hydroxy-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]benzamide
CID 12926281
diphenoxymethyl 2,2,2-trichloroacetate
CID 66798229

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea?
The IUPAC name of 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea (CID 2834303) is 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea.
What is the SMILES notation for 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea?
The canonical SMILES for 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea is O=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)NC(Oc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea?
The InChIKey is SFPZUOMORIBRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl6N2O3/c18-16(19,20)13(27-11-7-3-1-4-8-11)24-15(26)25-14(17(21,22)23)28-12-9-5-2-6-10-12/h1-10,13-14H,(H2,24,25,26).
What are the key properties of 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea?
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea has a molecular weight of 507.03 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea is sourced from PubChem (CID 2834303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).