N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline

C11H7BrCl3NS — CID 28992400

IUPACN-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline
SMILESClc1cc(Cl)c(NCc2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C11H7BrCl3NS/c12-10-2-1-7(17-10)5-16-11-8(14)3-6(13)4-9(11)15/h1-4,16H,5H2
InChIKeyMITKROGKDXCDKC-UHFFFAOYSA-N
MW371.51 g/mol
LogP6.08
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline

N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline (PubChem CID 28992400) has the molecular formula C11H7BrCl3NS and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline
PubChem CID28992400
Molecular FormulaC11H7BrCl3NS
Molecular Weight371.51 g/mol
Exact Mass368.85
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline
SMILESClc1cc(Cl)c(NCc2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C11H7BrCl3NS/c12-10-2-1-7(17-10)5-16-11-8(14)3-6(13)4-9(11)15/h1-4,16H,5H2
InChIKeyMITKROGKDXCDKC-UHFFFAOYSA-N
XLogP6.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-trichloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28992364
N-[(5-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 43740957
4-bromo-2,6-dichloro-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 28993341
2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline
CID 79420568
6-N-[(5-bromothiophen-2-yl)methyl]-3,5-dichloro-2-N-ethylpyridine-2,6-diamine
CID 102758505
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
6-N-[(5-bromothiophen-2-yl)methyl]-3,5-dichloro-2-N-propylpyridine-2,6-diamine
CID 102758506
methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82886699
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline
CID 82840620
[4-[(5-bromothiophen-2-yl)methylamino]-2-chlorophenyl]carbamic acid
CID 141181051
N-[4-[(5-bromothiophen-2-yl)methylamino]-2-chlorophenyl]acetamide
CID 43690201
5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]pyridine-3,4-diamine
CID 103518189

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline (CID 28992400) is N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline is Clc1cc(Cl)c(NCc2ccc(Br)s2)c(Cl)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline?
The InChIKey is MITKROGKDXCDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl3NS/c12-10-2-1-7(17-10)5-16-11-8(14)3-6(13)4-9(11)15/h1-4,16H,5H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline?
N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline has a molecular weight of 371.51 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2,4,6-trichloroaniline is sourced from PubChem (CID 28992400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).