2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline

C11H7BrClF2NS — CID 43168246

IUPAC2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H7BrClF2NS/c12-8-3-6(14)4-9(15)11(8)16-5-7-1-2-10(13)17-7/h1-4,16H,5H2
InChIKeyVNUJAQSLNBBFLB-UHFFFAOYSA-N
MW338.60 g/mol
LogP5.05
Rot. Bonds3

About 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline

2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline (PubChem CID 43168246) has the molecular formula C11H7BrClF2NS and a molecular weight of 338.60 g/mol. Its IUPAC name is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline
PubChem CID43168246
Molecular FormulaC11H7BrClF2NS
Molecular Weight338.60 g/mol
Exact Mass336.91
IUPAC Name2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H7BrClF2NS/c12-8-3-6(14)4-9(15)11(8)16-5-7-1-2-10(13)17-7/h1-4,16H,5H2
InChIKeyVNUJAQSLNBBFLB-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 55.05
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]-4,6-difluoroaniline?
The IUPAC name of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline (CID 43168246) is 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline is Fc1cc(F)c(NCc2ccc(Cl)s2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline?
The InChIKey is VNUJAQSLNBBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClF2NS/c12-8-3-6(14)4-9(15)11(8)16-5-7-1-2-10(13)17-7/h1-4,16H,5H2.
What are the key properties of 2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline?
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline has a molecular weight of 338.60 g/mol, XLogP of 5.05, 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]-4,6-difluoroaniline is sourced from PubChem (CID 43168246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).