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

C14H10BrClF3N3O — CID 152724661

IUPAC1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(CC(F)(F)F)c1
InChIInChI=1S/C14H10BrClF3N3O/c15-11-2-1-9(5-8(11)7-14(17,18)19)21-13(23)22-10-3-4-20-12(16)6-10/h1-6H,7H2,(H2,20,21,22,23)
InChIKeyZWIOEUQEFYTSBW-UHFFFAOYSA-N
MW408.61 g/mol
LogP5.25
Rot. Bonds3

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

1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea (PubChem CID 152724661) has the molecular formula C14H10BrClF3N3O and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
PubChem CID152724661
Molecular FormulaC14H10BrClF3N3O
Molecular Weight408.61 g/mol
Exact Mass406.96
IUPAC Name1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(CC(F)(F)F)c1
InChIInChI=1S/C14H10BrClF3N3O/c15-11-2-1-9(5-8(11)7-14(17,18)19)21-13(23)22-10-3-4-20-12(16)6-10/h1-6H,7H2,(H2,20,21,22,23)
InChIKeyZWIOEUQEFYTSBW-UHFFFAOYSA-N
XLogP5.25
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The IUPAC name of 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea (CID 152724661) is 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The canonical SMILES for 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea is O=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(CC(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The InChIKey is ZWIOEUQEFYTSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3N3O/c15-11-2-1-9(5-8(11)7-14(17,18)19)21-13(23)22-10-3-4-20-12(16)6-10/h1-6H,7H2,(H2,20,21,22,23).
What are the key properties of 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea has a molecular weight of 408.61 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea is sourced from PubChem (CID 152724661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).