2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline

C11H8BrClFNS — CID 28938788

IUPAC2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H8BrClFNS/c12-9-5-7(14)1-3-10(9)15-6-8-2-4-11(13)16-8/h1-5,15H,6H2
InChIKeyWRLYGHLYXZUBJK-UHFFFAOYSA-N
MW320.61 g/mol
LogP4.92
Rot. Bonds3

About 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline

2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline (PubChem CID 28938788) has the molecular formula C11H8BrClFNS and a molecular weight of 320.61 g/mol. Its IUPAC name is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
PubChem CID28938788
Molecular FormulaC11H8BrClFNS
Molecular Weight320.61 g/mol
Exact Mass318.92
IUPAC Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H8BrClFNS/c12-9-5-7(14)1-3-10(9)15-6-8-2-4-11(13)16-8/h1-5,15H,6H2
InChIKeyWRLYGHLYXZUBJK-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline (CID 28938788) is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline is Fc1ccc(NCc2ccc(Cl)s2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline?
The InChIKey is WRLYGHLYXZUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFNS/c12-9-5-7(14)1-3-10(9)15-6-8-2-4-11(13)16-8/h1-5,15H,6H2.
What are the key properties of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline?
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline has a molecular weight of 320.61 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 28938788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).