2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline

C11H6Br2Cl3NO — CID 63425788

IUPAC2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline
SMILESClc1cc(Cl)c(NCc2cc(Br)c(Br)o2)c(Cl)c1
InChIInChI=1S/C11H6Br2Cl3NO/c12-7-3-6(18-11(7)13)4-17-10-8(15)1-5(14)2-9(10)16/h1-3,17H,4H2
InChIKeyHUMQUCDFUJGNNV-UHFFFAOYSA-N
MW434.34 g/mol
LogP6.38
Rot. Bonds3

About 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline

2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline (PubChem CID 63425788) has the molecular formula C11H6Br2Cl3NO and a molecular weight of 434.34 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline
PubChem CID63425788
Molecular FormulaC11H6Br2Cl3NO
Molecular Weight434.34 g/mol
Exact Mass430.79
IUPAC Name2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline
SMILESClc1cc(Cl)c(NCc2cc(Br)c(Br)o2)c(Cl)c1
InChIInChI=1S/C11H6Br2Cl3NO/c12-7-3-6(18-11(7)13)4-17-10-8(15)1-5(14)2-9(10)16/h1-3,17H,4H2
InChIKeyHUMQUCDFUJGNNV-UHFFFAOYSA-N
XLogP6.38
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline?
The IUPAC name of 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline (CID 63425788) is 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline is Clc1cc(Cl)c(NCc2cc(Br)c(Br)o2)c(Cl)c1.
What is the InChIKey of 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline?
The InChIKey is HUMQUCDFUJGNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2Cl3NO/c12-7-3-6(18-11(7)13)4-17-10-8(15)1-5(14)2-9(10)16/h1-3,17H,4H2.
What are the key properties of 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline?
2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline has a molecular weight of 434.34 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline is sourced from PubChem (CID 63425788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).