4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline

C28H28BrF2N3 — CID 161461098

IUPAC4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline
SMILESCC(C)c1cc(F)cc(-c2ccncc2)c1Br.CC(C)c1cc(F)cc(-c2ccncc2)c1N
InChIInChI=1S/C14H13BrFN.C14H15FN2/c1-9(2)12-7-11(16)8-13(14(12)15)10-3-5-17-6-4-10;1-9(2)12-7-11(15)8-13(14(12)16)10-3-5-17-6-4-10/h3-9H,1-2H3;3-9H,16H2,1-2H3
InChIKeyWBUZGBUJZCGVEA-UHFFFAOYSA-N
MW524.45 g/mol
LogP8.37
Rot. Bonds4

About 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline

4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline (PubChem CID 161461098) has the molecular formula C28H28BrF2N3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline.

Molecular Properties

Compound Name4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline
PubChem CID161461098
Molecular FormulaC28H28BrF2N3
Molecular Weight524.45 g/mol
Exact Mass523.14
IUPAC Name4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline
SMILESCC(C)c1cc(F)cc(-c2ccncc2)c1Br.CC(C)c1cc(F)cc(-c2ccncc2)c1N
InChIInChI=1S/C14H13BrFN.C14H15FN2/c1-9(2)12-7-11(16)8-13(14(12)15)10-3-5-17-6-4-10;1-9(2)12-7-11(15)8-13(14(12)16)10-3-5-17-6-4-10/h3-9H,1-2H3;3-9H,16H2,1-2H3
InChIKeyWBUZGBUJZCGVEA-UHFFFAOYSA-N
XLogP8.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline with MolForge

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Launch Full Analysis

Related Compounds

2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
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-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine
CID 175490071
3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
CID 161419774
4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline
CID 175780001
4-propan-2-yl-3-pyridin-4-ylpyridine
CID 138726377
2-bromo-4-fluoro-6-(2-methoxy-4-pyridinyl)aniline
CID 153356943
2,6-dibromo-4-pyridin-4-ylaniline
CID 156546882
2,6-difluoro-3-pyridin-4-ylaniline
CID 165453925
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline?
The IUPAC name of 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline (CID 161461098) is 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline.
What is the SMILES notation for 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline?
The canonical SMILES for 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline is CC(C)c1cc(F)cc(-c2ccncc2)c1Br.CC(C)c1cc(F)cc(-c2ccncc2)c1N.
What is the InChIKey of 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline?
The InChIKey is WBUZGBUJZCGVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN.C14H15FN2/c1-9(2)12-7-11(16)8-13(14(12)15)10-3-5-17-6-4-10;1-9(2)12-7-11(15)8-13(14(12)16)10-3-5-17-6-4-10/h3-9H,1-2H3;3-9H,16H2,1-2H3.
What are the key properties of 4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline?
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline has a molecular weight of 524.45 g/mol, XLogP of 8.37, 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-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline is sourced from PubChem (CID 161461098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).