4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline

C14H10BrCl3FN — CID 43126573

IUPAC4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline
SMILESCC(Nc1c(Cl)cc(Br)cc1Cl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10BrCl3FN/c1-7(8-2-3-13(19)10(16)4-8)20-14-11(17)5-9(15)6-12(14)18/h2-7,20H,1H3
InChIKeyZQIKXNACCORYLS-UHFFFAOYSA-N
MW397.50 g/mol
LogP6.72
Rot. Bonds3

About 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline

4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline (PubChem CID 43126573) has the molecular formula C14H10BrCl3FN and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline
PubChem CID43126573
Molecular FormulaC14H10BrCl3FN
Molecular Weight397.50 g/mol
Exact Mass394.90
IUPAC Name4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline
SMILESCC(Nc1c(Cl)cc(Br)cc1Cl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10BrCl3FN/c1-7(8-2-3-13(19)10(16)4-8)20-14-11(17)5-9(15)6-12(14)18/h2-7,20H,1H3
InChIKeyZQIKXNACCORYLS-UHFFFAOYSA-N
XLogP6.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline (CID 43126573) is 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline is CC(Nc1c(Cl)cc(Br)cc1Cl)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline?
The InChIKey is ZQIKXNACCORYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl3FN/c1-7(8-2-3-13(19)10(16)4-8)20-14-11(17)5-9(15)6-12(14)18/h2-7,20H,1H3.
What are the key properties of 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline?
4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline has a molecular weight of 397.50 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]aniline is sourced from PubChem (CID 43126573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).