1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea

C12H7BrF3N3O — CID 108892659

IUPAC1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1cc(Br)ccn1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H7BrF3N3O/c13-6-3-4-17-9(5-6)19-12(20)18-8-2-1-7(14)10(15)11(8)16/h1-5H,(H2,17,18,19,20)
InChIKeyYMVHHLLOKLZBRU-UHFFFAOYSA-N
MW346.11 g/mol
LogP3.91
Rot. Bonds2

About 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea

1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea (PubChem CID 108892659) has the molecular formula C12H7BrF3N3O and a molecular weight of 346.11 g/mol. Its IUPAC name is 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea
PubChem CID108892659
Molecular FormulaC12H7BrF3N3O
Molecular Weight346.11 g/mol
Exact Mass344.97
IUPAC Name1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1cc(Br)ccn1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H7BrF3N3O/c13-6-3-4-17-9(5-6)19-12(20)18-8-2-1-7(14)10(15)11(8)16/h1-5H,(H2,17,18,19,20)
InChIKeyYMVHHLLOKLZBRU-UHFFFAOYSA-N
XLogP3.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.11
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892618
1-(4-bromo-2-pyridinyl)-3-(2-methoxyphenyl)urea
CID 108866585
N-(4-bromo-2-pyridinyl)-2-(2,5-difluorophenyl)acetamide
CID 115274263
1-(2,4-difluorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892630
1-(4-bromo-2-pyridinyl)-3-(furan-2-yl)urea
CID 108868659
N-[3-[(4-bromo-2-pyridinyl)carbamoylamino]phenyl]acetamide
CID 108884266
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650
1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea
CID 108871967
1-(2,5-dichlorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108886224
1-(4-bromo-2-pyridinyl)-3-cyclopentylurea
CID 108902777
1-(4-bromo-2-pyridinyl)-3-propylurea
CID 102820656
4-chloro-N-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 30430877

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea (CID 108892659) is 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea is O=C(Nc1cc(Br)ccn1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is YMVHHLLOKLZBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3N3O/c13-6-3-4-17-9(5-6)19-12(20)18-8-2-1-7(14)10(15)11(8)16/h1-5H,(H2,17,18,19,20).
What are the key properties of 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea?
1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 346.11 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 108892659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).