3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline

C11H7Br2Cl2NS — CID 102830389

IUPAC3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
SMILESClc1ccc(NCc2cc(Br)c(Br)s2)cc1Cl
InChIInChI=1S/C11H7Br2Cl2NS/c12-8-4-7(17-11(8)13)5-16-6-1-2-9(14)10(15)3-6/h1-4,16H,5H2
InChIKeyBCCSSVUBHJKMAG-UHFFFAOYSA-N
MW415.97 g/mol
LogP6.19
Rot. Bonds3

About 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline

3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline (PubChem CID 102830389) has the molecular formula C11H7Br2Cl2NS and a molecular weight of 415.97 g/mol. Its IUPAC name is 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
PubChem CID102830389
Molecular FormulaC11H7Br2Cl2NS
Molecular Weight415.97 g/mol
Exact Mass412.80
IUPAC Name3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
SMILESClc1ccc(NCc2cc(Br)c(Br)s2)cc1Cl
InChIInChI=1S/C11H7Br2Cl2NS/c12-8-4-7(17-11(8)13)5-16-6-1-2-9(14)10(15)3-6/h1-4,16H,5H2
InChIKeyBCCSSVUBHJKMAG-UHFFFAOYSA-N
XLogP6.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 127037864
4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 6492096
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-fluoroaniline
CID 28574719
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-fluoroaniline
CID 28938188
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 28938788
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-2-fluoroaniline
CID 28968829
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-fluoroaniline
CID 28973030
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoroaniline
CID 28973035
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-4-fluoroaniline
CID 29079639
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-4-fluoroaniline
CID 29079776
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline
CID 43168246
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-fluoroaniline
CID 43438232

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline (CID 102830389) is 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline is Clc1ccc(NCc2cc(Br)c(Br)s2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
The InChIKey is BCCSSVUBHJKMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2Cl2NS/c12-8-4-7(17-11(8)13)5-16-6-1-2-9(14)10(15)3-6/h1-4,16H,5H2.
What are the key properties of 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline?
3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline has a molecular weight of 415.97 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 102830389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).