1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea

C14H9Cl2F3N2O — CID 4163404

IUPAC1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9Cl2F3N2O/c15-9-5-10(16)7-12(6-9)21-13(22)20-11-3-1-2-8(4-11)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyMAEABYYIFWFTEG-UHFFFAOYSA-N
MW349.14 g/mol
LogP5.66
Rot. Bonds2

About 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4163404) has the molecular formula C14H9Cl2F3N2O and a molecular weight of 349.14 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4163404
Molecular FormulaC14H9Cl2F3N2O
Molecular Weight349.14 g/mol
Exact Mass348.00
IUPAC Name1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9Cl2F3N2O/c15-9-5-10(16)7-12(6-9)21-13(22)20-11-3-1-2-8(4-11)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyMAEABYYIFWFTEG-UHFFFAOYSA-N
XLogP5.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.14
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 4163404) is 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MAEABYYIFWFTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2O/c15-9-5-10(16)7-12(6-9)21-13(22)20-11-3-1-2-8(4-11)14(17,18)19/h1-7H,(H2,20,21,22).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 349.14 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4163404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).