4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline

C12H8BrCl2F2N3 — CID 86637396

IUPAC4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline
SMILESFc1cc(NCCc2c(Cl)ncnc2Cl)c(F)cc1Br
InChIInChI=1S/C12H8BrCl2F2N3/c13-7-3-9(17)10(4-8(7)16)18-2-1-6-11(14)19-5-20-12(6)15/h3-5,18H,1-2H2
InChIKeyYURNUFXFWQQRIN-UHFFFAOYSA-N
MW383.02 g/mol
LogP4.48
Rot. Bonds4

About 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline

4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline (PubChem CID 86637396) has the molecular formula C12H8BrCl2F2N3 and a molecular weight of 383.02 g/mol. Its IUPAC name is 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline
PubChem CID86637396
Molecular FormulaC12H8BrCl2F2N3
Molecular Weight383.02 g/mol
Exact Mass380.92
IUPAC Name4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline
SMILESFc1cc(NCCc2c(Cl)ncnc2Cl)c(F)cc1Br
InChIInChI=1S/C12H8BrCl2F2N3/c13-7-3-9(17)10(4-8(7)16)18-2-1-6-11(14)19-5-20-12(6)15/h3-5,18H,1-2H2
InChIKeyYURNUFXFWQQRIN-UHFFFAOYSA-N
XLogP4.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.02
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline (CID 86637396) is 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline is Fc1cc(NCCc2c(Cl)ncnc2Cl)c(F)cc1Br.
What is the InChIKey of 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline?
The InChIKey is YURNUFXFWQQRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2F2N3/c13-7-3-9(17)10(4-8(7)16)18-2-1-6-11(14)19-5-20-12(6)15/h3-5,18H,1-2H2.
What are the key properties of 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline?
4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline has a molecular weight of 383.02 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline is sourced from PubChem (CID 86637396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).