4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline

C11H9BrClNOS — CID 24702303

IUPAC4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline
SMILESNc1ccc(OCc2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C11H9BrClNOS/c12-11-4-2-8(16-11)6-15-10-3-1-7(14)5-9(10)13/h1-5H,6,14H2
InChIKeyHJLGYPXMUFYXID-UHFFFAOYSA-N
MW318.62 g/mol
LogP4.33
Rot. Bonds3

About 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline

4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline (PubChem CID 24702303) has the molecular formula C11H9BrClNOS and a molecular weight of 318.62 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline
PubChem CID24702303
Molecular FormulaC11H9BrClNOS
Molecular Weight318.62 g/mol
Exact Mass316.93
IUPAC Name4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline
SMILESNc1ccc(OCc2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C11H9BrClNOS/c12-11-4-2-8(16-11)6-15-10-3-1-7(14)5-9(10)13/h1-5H,6,14H2
InChIKeyHJLGYPXMUFYXID-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline (CID 24702303) is 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline is Nc1ccc(OCc2ccc(Br)s2)c(Cl)c1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline?
The InChIKey is HJLGYPXMUFYXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNOS/c12-11-4-2-8(16-11)6-15-10-3-1-7(14)5-9(10)13/h1-5H,6,14H2.
What are the key properties of 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline?
4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline has a molecular weight of 318.62 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methoxy]-3-chloroaniline is sourced from PubChem (CID 24702303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).