4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline

C15H12BrF2NS — CID 79221398

IUPAC4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCC1CSc2ccccc21
InChIInChI=1S/C15H12BrF2NS/c16-10-5-12(17)15(13(18)6-10)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9,19H,7-8H2
InChIKeyAXHNLQLYCFRTGY-UHFFFAOYSA-N
MW356.24 g/mol
LogP5.03
Rot. Bonds3

About 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline

4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline (PubChem CID 79221398) has the molecular formula C15H12BrF2NS and a molecular weight of 356.24 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline
PubChem CID79221398
Molecular FormulaC15H12BrF2NS
Molecular Weight356.24 g/mol
Exact Mass354.98
IUPAC Name4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCC1CSc2ccccc21
InChIInChI=1S/C15H12BrF2NS/c16-10-5-12(17)15(13(18)6-10)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9,19H,7-8H2
InChIKeyAXHNLQLYCFRTGY-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.24
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline (CID 79221398) is 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline is Fc1cc(Br)cc(F)c1NCC1CSc2ccccc21.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline?
The InChIKey is AXHNLQLYCFRTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NS/c16-10-5-12(17)15(13(18)6-10)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9,19H,7-8H2.
What are the key properties of 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline?
4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline has a molecular weight of 356.24 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline is sourced from PubChem (CID 79221398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).