2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

C17H15BrFNS — CID 107598212

IUPAC2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1c(C(C)Nc2c(F)cccc2Br)sc2ccccc12
InChIInChI=1S/C17H15BrFNS/c1-10-12-6-3-4-9-15(12)21-17(10)11(2)20-16-13(18)7-5-8-14(16)19/h3-9,11,20H,1-2H3
InChIKeyPBAQPHVQXUHSCJ-UHFFFAOYSA-N
MW364.28 g/mol
LogP6.28
Rot. Bonds3

About 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (PubChem CID 107598212) has the molecular formula C17H15BrFNS and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
PubChem CID107598212
Molecular FormulaC17H15BrFNS
Molecular Weight364.28 g/mol
Exact Mass363.01
IUPAC Name2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1c(C(C)Nc2c(F)cccc2Br)sc2ccccc12
InChIInChI=1S/C17H15BrFNS/c1-10-12-6-3-4-9-15(12)21-17(10)11(2)20-16-13(18)7-5-8-14(16)19/h3-9,11,20H,1-2H3
InChIKeyPBAQPHVQXUHSCJ-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.28
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The IUPAC name of 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (CID 107598212) is 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is Cc1c(C(C)Nc2c(F)cccc2Br)sc2ccccc12.
What is the InChIKey of 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The InChIKey is PBAQPHVQXUHSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNS/c1-10-12-6-3-4-9-15(12)21-17(10)11(2)20-16-13(18)7-5-8-14(16)19/h3-9,11,20H,1-2H3.
What are the key properties of 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline has a molecular weight of 364.28 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 107598212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).