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

C14H10BrClF3N3O — CID 154943937

IUPAC1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(C(F)C(F)F)c1
InChIInChI=1S/C14H10BrClF3N3O/c15-10-2-1-7(5-9(10)12(17)13(18)19)21-14(23)22-8-3-4-20-11(16)6-8/h1-6,12-13H,(H2,20,21,22,23)
InChIKeyQIJRNKVORDUBQV-UHFFFAOYSA-N
MW408.61 g/mol
LogP5.42
Rot. Bonds4

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

1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea (PubChem CID 154943937) has the molecular formula C14H10BrClF3N3O and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
PubChem CID154943937
Molecular FormulaC14H10BrClF3N3O
Molecular Weight408.61 g/mol
Exact Mass406.96
IUPAC Name1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(C(F)C(F)F)c1
InChIInChI=1S/C14H10BrClF3N3O/c15-10-2-1-7(5-9(10)12(17)13(18)19)21-14(23)22-8-3-4-20-11(16)6-8/h1-6,12-13H,(H2,20,21,22,23)
InChIKeyQIJRNKVORDUBQV-UHFFFAOYSA-N
XLogP5.42
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 55.42
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-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The IUPAC name of 1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea (CID 154943937) is 1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The canonical SMILES for 1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea is O=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)c(C(F)C(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
The InChIKey is QIJRNKVORDUBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3N3O/c15-10-2-1-7(5-9(10)12(17)13(18)19)21-14(23)22-8-3-4-20-11(16)6-8/h1-6,12-13H,(H2,20,21,22,23).
What are the key properties of 1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea?
1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea has a molecular weight of 408.61 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(1,2,2-trifluoroethyl)phenyl]-3-(2-chloro-4-pyridinyl)urea is sourced from PubChem (CID 154943937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).