4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline

C28H24BrF6N3 — CID 167676009

IUPAC4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline
SMILESCC(C)c1cc(F)c(F)c(-c2ccnc(F)c2)c1Br.CC(C)c1cc(F)c(F)c(-c2ccnc(F)c2)c1N
InChIInChI=1S/C14H11BrF3N.C14H13F3N2/c1-7(2)9-6-10(16)14(18)12(13(9)15)8-3-4-19-11(17)5-8;1-7(2)9-6-10(15)13(17)12(14(9)18)8-3-4-19-11(16)5-8/h3-7H,1-2H3;3-7H,18H2,1-2H3
InChIKeyUUZKXORQZHSLKL-UHFFFAOYSA-N
MW596.41 g/mol
LogP8.92
Rot. Bonds4

About 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline

4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline (PubChem CID 167676009) has the molecular formula C28H24BrF6N3 and a molecular weight of 596.41 g/mol. Its IUPAC name is 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline.

Molecular Properties

Compound Name4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline
PubChem CID167676009
Molecular FormulaC28H24BrF6N3
Molecular Weight596.41 g/mol
Exact Mass595.11
IUPAC Name4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline
SMILESCC(C)c1cc(F)c(F)c(-c2ccnc(F)c2)c1Br.CC(C)c1cc(F)c(F)c(-c2ccnc(F)c2)c1N
InChIInChI=1S/C14H11BrF3N.C14H13F3N2/c1-7(2)9-6-10(16)14(18)12(13(9)15)8-3-4-19-11(17)5-8;1-7(2)9-6-10(15)13(17)12(14(9)18)8-3-4-19-11(16)5-8/h3-7H,1-2H3;3-7H,18H2,1-2H3
InChIKeyUUZKXORQZHSLKL-UHFFFAOYSA-N
XLogP8.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.41
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline with MolForge

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Related Compounds

2-fluoro-4-(2,3,4,5,6-pentafluorophenyl)pyridine
CID 133088728
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline
CID 161461098
2-bromo-6-(2-fluoro-4-pyridinyl)pyridine
CID 71480002
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
7,8-difluoro-5-propan-2-ylquinoline
CID 166491545
3-(2-fluoro-4-pyridinyl)-6-methylpyridin-2-amine
CID 50978797
4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 154593403
2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline
CID 155313290
4-(2-bromophenyl)-2-fluoropyridine
CID 168810872
2-fluoro-4-(4-fluorophenyl)pyridine
CID 46312736
2-(2-fluoro-4-pyridinyl)benzene-1,4-diamine
CID 18415383
4-bromo-5,6,7-trifluoroquinoline
CID 114764064

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline?
The IUPAC name of 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline (CID 167676009) is 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline.
What is the SMILES notation for 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline?
The canonical SMILES for 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline is CC(C)c1cc(F)c(F)c(-c2ccnc(F)c2)c1Br.CC(C)c1cc(F)c(F)c(-c2ccnc(F)c2)c1N.
What is the InChIKey of 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline?
The InChIKey is UUZKXORQZHSLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N.C14H13F3N2/c1-7(2)9-6-10(16)14(18)12(13(9)15)8-3-4-19-11(17)5-8;1-7(2)9-6-10(15)13(17)12(14(9)18)8-3-4-19-11(16)5-8/h3-7H,1-2H3;3-7H,18H2,1-2H3.
What are the key properties of 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline?
4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline has a molecular weight of 596.41 g/mol, XLogP of 8.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5,6-difluoro-3-propan-2-ylphenyl)-2-fluoropyridine;3,4-difluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylaniline is sourced from PubChem (CID 167676009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).