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

C11H7Cl4NS — CID 79420568

IUPAC2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline
SMILESClc1csc(CNc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C11H7Cl4NS/c12-6-2-9(14)11(10(15)3-6)16-4-8-1-7(13)5-17-8/h1-3,5,16H,4H2
InChIKeyKIUWORDOBGOHSF-UHFFFAOYSA-N
MW327.06 g/mol
LogP5.97
Rot. Bonds3

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

2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline (PubChem CID 79420568) has the molecular formula C11H7Cl4NS and a molecular weight of 327.06 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline
PubChem CID79420568
Molecular FormulaC11H7Cl4NS
Molecular Weight327.06 g/mol
Exact Mass324.91
IUPAC Name2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline
SMILESClc1csc(CNc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C11H7Cl4NS/c12-6-2-9(14)11(10(15)3-6)16-4-8-1-7(13)5-17-8/h1-3,5,16H,4H2
InChIKeyKIUWORDOBGOHSF-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.06
LogP ≤ 55.97
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-chlorothiophen-2-yl)methyl]aniline?
The IUPAC name of 2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline (CID 79420568) is 2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline is Clc1csc(CNc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline?
The InChIKey is KIUWORDOBGOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl4NS/c12-6-2-9(14)11(10(15)3-6)16-4-8-1-7(13)5-17-8/h1-3,5,16H,4H2.
What are the key properties of 2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline?
2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline has a molecular weight of 327.06 g/mol, XLogP of 5.97, 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-chlorothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 79420568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).