3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea

C15H9ClF6N2O — CID 154269683

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H9ClF6N2O/c16-12-7-6-9(8-11(12)14(17,18)19)23-13(25)24(15(20,21)22)10-4-2-1-3-5-10/h1-8H,(H,23,25)
InChIKeyAOBYZHRNQGYHEC-UHFFFAOYSA-N
MW382.69 g/mol
LogP5.92
Rot. Bonds2

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea (PubChem CID 154269683) has the molecular formula C15H9ClF6N2O and a molecular weight of 382.69 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea
PubChem CID154269683
Molecular FormulaC15H9ClF6N2O
Molecular Weight382.69 g/mol
Exact Mass382.03
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H9ClF6N2O/c16-12-7-6-9(8-11(12)14(17,18)19)23-13(25)24(15(20,21)22)10-4-2-1-3-5-10/h1-8H,(H,23,25)
InChIKeyAOBYZHRNQGYHEC-UHFFFAOYSA-N
XLogP5.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2-fluorophenyl)oxamide
CID 108515782
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
N'-benzhydryl-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108507995
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62834505
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-phenylcyclopropyl)urea
CID 113215154
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
N-[4-chloro-3-(trifluoromethyl)phenyl]-9H-xanthene-9-carboxamide
CID 3949340

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea (CID 154269683) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea?
The InChIKey is AOBYZHRNQGYHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N2O/c16-12-7-6-9(8-11(12)14(17,18)19)23-13(25)24(15(20,21)22)10-4-2-1-3-5-10/h1-8H,(H,23,25).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea has a molecular weight of 382.69 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea is sourced from PubChem (CID 154269683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).