[3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium

C13H12BrFN2OP+ — CID 170193447

IUPAC[3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium
SMILESCC[P+](=O)c1ccncc1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2OP/c1-2-19(18)13-5-6-16-8-12(13)17-11-4-3-9(14)7-10(11)15/h3-8,17H,2H2,1H3/q+1
InChIKeyINJUKBRCOLTUGB-UHFFFAOYSA-N
MW342.13 g/mol
LogP4.20
Rot. Bonds4

About [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium

[3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium (PubChem CID 170193447) has the molecular formula C13H12BrFN2OP+ and a molecular weight of 342.13 g/mol. Its IUPAC name is [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium.

Molecular Properties

Compound Name[3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium
PubChem CID170193447
Molecular FormulaC13H12BrFN2OP+
Molecular Weight342.13 g/mol
Exact Mass340.98
IUPAC Name[3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium
SMILESCC[P+](=O)c1ccncc1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2OP/c1-2-19(18)13-5-6-16-8-12(13)17-11-4-3-9(14)7-10(11)15/h3-8,17H,2H2,1H3/q+1
InChIKeyINJUKBRCOLTUGB-UHFFFAOYSA-N
XLogP4.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
CID 43448758
2-N-(4-bromo-2-fluorophenyl)-6-N-ethylpyrazine-2,6-diamine
CID 80759491
3-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxycyclohexyl)pyridine-4-carboxamide
CID 67081470
N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide
CID 174161666
4-[ethyl(methyl)phosphoryl]-N-(2-fluoro-4-methylphenyl)pyridin-3-amine
CID 169174690
4-diethylphosphanyl-N-(2-fluoro-4-methylphenyl)pyridin-3-amine
CID 169174678
N-(4-bromo-2-fluorophenyl)-4-fluoro-1-methylbenzimidazol-5-amine
CID 141356977
4-N-(4-bromo-2-fluorophenyl)-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22543522
3-(4-bromo-2-methylanilino)pyridine-4-carbohydrazide
CID 67250791
3-(2-fluoro-4-methylanilino)pyridine-4-carbohydrazide
CID 143220406
5-amino-4-(4-bromo-2-fluoroanilino)-1-methylpyridin-2-one
CID 58259896
4-bromo-2-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169012

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium?
The IUPAC name of [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium (CID 170193447) is [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium.
What is the SMILES notation for [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium?
The canonical SMILES for [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium is CC[P+](=O)c1ccncc1Nc1ccc(Br)cc1F.
What is the InChIKey of [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium?
The InChIKey is INJUKBRCOLTUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2OP/c1-2-19(18)13-5-6-16-8-12(13)17-11-4-3-9(14)7-10(11)15/h3-8,17H,2H2,1H3/q+1.
What are the key properties of [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium?
[3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium has a molecular weight of 342.13 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium is sourced from PubChem (CID 170193447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).