1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea

C17H14Cl4F2N2O — CID 21176451

IUPAC1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea
SMILESO=C(NC(c1ccc(F)cc1)C(Cl)Cl)NC(c1ccc(F)cc1)C(Cl)Cl
InChIInChI=1S/C17H14Cl4F2N2O/c18-15(19)13(9-1-5-11(22)6-2-9)24-17(26)25-14(16(20)21)10-3-7-12(23)8-4-10/h1-8,13-16H,(H2,24,25,26)
InChIKeyWJYWJAVXJPPYNC-UHFFFAOYSA-N
MW442.12 g/mol
LogP5.65
Rot. Bonds6

About 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea

1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea (PubChem CID 21176451) has the molecular formula C17H14Cl4F2N2O and a molecular weight of 442.12 g/mol. Its IUPAC name is 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea
PubChem CID21176451
Molecular FormulaC17H14Cl4F2N2O
Molecular Weight442.12 g/mol
Exact Mass439.98
IUPAC Name1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea
SMILESO=C(NC(c1ccc(F)cc1)C(Cl)Cl)NC(c1ccc(F)cc1)C(Cl)Cl
InChIInChI=1S/C17H14Cl4F2N2O/c18-15(19)13(9-1-5-11(22)6-2-9)24-17(26)25-14(16(20)21)10-3-7-12(23)8-4-10/h1-8,13-16H,(H2,24,25,26)
InChIKeyWJYWJAVXJPPYNC-UHFFFAOYSA-N
XLogP5.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.12
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate
CID 7039743
N-[1-(4-fluorophenyl)-2-methylpropyl]propanamide
CID 60666381
2-chloro-2-(4-fluorophenyl)-N-methylacetamide
CID 10352801
1-cyclopentyl-3-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41327503
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41439599
(2S)-2-amino-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylbutanamide
CID 61180745
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-methoxypropanamide
CID 112685671
4-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]butanamide
CID 63307815
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)urea
CID 47139588
(2S)-2-(4-fluorophenyl)-3-methylbutanoyl chloride
CID 56635830
4-fluoro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]benzamide
CID 7670865
4-fluoro-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]benzamide
CID 7670868

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea (CID 21176451) is 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea is O=C(NC(c1ccc(F)cc1)C(Cl)Cl)NC(c1ccc(F)cc1)C(Cl)Cl.
What is the InChIKey of 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea?
The InChIKey is WJYWJAVXJPPYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl4F2N2O/c18-15(19)13(9-1-5-11(22)6-2-9)24-17(26)25-14(16(20)21)10-3-7-12(23)8-4-10/h1-8,13-16H,(H2,24,25,26).
What are the key properties of 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea?
1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea has a molecular weight of 442.12 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 21176451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).