N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline

C16H13BrFNS — CID 107633231

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
SMILESCC(Nc1cc(F)ccc1Br)c1cc2ccccc2s1
InChIInChI=1S/C16H13BrFNS/c1-10(19-14-9-12(18)6-7-13(14)17)16-8-11-4-2-3-5-15(11)20-16/h2-10,19H,1H3
InChIKeyHIHJSISLZZXEFY-UHFFFAOYSA-N
MW350.26 g/mol
LogP5.98
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline (PubChem CID 107633231) has the molecular formula C16H13BrFNS and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
PubChem CID107633231
Molecular FormulaC16H13BrFNS
Molecular Weight350.26 g/mol
Exact Mass348.99
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
SMILESCC(Nc1cc(F)ccc1Br)c1cc2ccccc2s1
InChIInChI=1S/C16H13BrFNS/c1-10(19-14-9-12(18)6-7-13(14)17)16-8-11-4-2-3-5-15(11)20-16/h2-10,19H,1H3
InChIKeyHIHJSISLZZXEFY-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.26
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
CID 114909841
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697
2-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-5-fluoroaniline
CID 107633198
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
CID 114910028
N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline
CID 114909985
N-[1-(1-benzothiophen-2-yl)ethyl]-6-fluoropyridin-2-amine
CID 115617458
2-[1-(2-bromo-5-fluoroanilino)ethyl]phenol
CID 107633370
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
2-bromo-N-[1-(2,6-difluorophenyl)ethyl]-5-fluoroaniline
CID 107632832
(1R)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(2-bromophenyl)ethanamine
CID 104982881

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline (CID 107633231) is N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline is CC(Nc1cc(F)ccc1Br)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline?
The InChIKey is HIHJSISLZZXEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNS/c1-10(19-14-9-12(18)6-7-13(14)17)16-8-11-4-2-3-5-15(11)20-16/h2-10,19H,1H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline has a molecular weight of 350.26 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline is sourced from PubChem (CID 107633231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).