1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea

C13H8BrClF3N3O — CID 150358219

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8BrClF3N3O/c14-10-2-1-7(5-9(10)13(16,17)18)20-12(22)21-8-3-4-19-11(15)6-8/h1-6H,(H2,19,20,21,22)
InChIKeyGVEIAPLUGRXFAL-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.16
Rot. Bonds2

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea (PubChem CID 150358219) has the molecular formula C13H8BrClF3N3O and a molecular weight of 394.58 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
PubChem CID150358219
Molecular FormulaC13H8BrClF3N3O
Molecular Weight394.58 g/mol
Exact Mass392.95
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8BrClF3N3O/c14-10-2-1-7(5-9(10)13(16,17)18)20-12(22)21-8-3-4-19-11(15)6-8/h1-6H,(H2,19,20,21,22)
InChIKeyGVEIAPLUGRXFAL-UHFFFAOYSA-N
XLogP5.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-Bromo-2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 970521
1-Pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 17379716
1-(4-Bromo-2-chlorophenyl)-3-pyridin-4-ylurea
CID 24819113
1-Benzyl-3-(2-Chloropyridin-4-Yl)urea
CID 24832024
1-[2-Chloro-6-(trifluoromethyl)phenyl]-3-pyridin-4-ylurea
CID 44381685
(2r)-n-[4-Bromo-3-(trifluoromethyl)phenyl]-4-(3-chloropyridin-2-yl)-2-methylpiperazine-1-carboxamide
CID 10116537
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloropyridin-2-yl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11259725
1-[(2-Bromo-4,6-difluorophenyl)methyl]-3-pyridin-4-ylurea
CID 17838056
1-(4-Bromo-2-fluorophenyl)-3-pyridin-4-ylurea
CID 17838095
1-[(2-Chloro-6-fluorophenyl)methyl]-3-pyridin-4-ylurea
CID 17838181
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 22727591
1-[2-(4-Chloro-2-pyridinyl)prop-2-enyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 69929515

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea (CID 150358219) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea is O=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The InChIKey is GVEIAPLUGRXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF3N3O/c14-10-2-1-7(5-9(10)13(16,17)18)20-12(22)21-8-3-4-19-11(15)6-8/h1-6H,(H2,19,20,21,22).
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea has a molecular weight of 394.58 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea is sourced from PubChem (CID 150358219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).