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

C15H13BrFNS — CID 104777667

IUPAC3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline
SMILESFc1ccc(NCC2Cc3ccccc3S2)cc1Br
InChIInChI=1S/C15H13BrFNS/c16-13-8-11(5-6-14(13)17)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12,18H,7,9H2
InChIKeyKLSCEBDSLTZSMU-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.72
Rot. Bonds3

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

3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline (PubChem CID 104777667) has the molecular formula C15H13BrFNS and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline
PubChem CID104777667
Molecular FormulaC15H13BrFNS
Molecular Weight338.25 g/mol
Exact Mass336.99
IUPAC Name3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline
SMILESFc1ccc(NCC2Cc3ccccc3S2)cc1Br
InChIInChI=1S/C15H13BrFNS/c16-13-8-11(5-6-14(13)17)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12,18H,7,9H2
InChIKeyKLSCEBDSLTZSMU-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline?
The IUPAC name of 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline (CID 104777667) is 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline is Fc1ccc(NCC2Cc3ccccc3S2)cc1Br.
What is the InChIKey of 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline?
The InChIKey is KLSCEBDSLTZSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNS/c16-13-8-11(5-6-14(13)17)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12,18H,7,9H2.
What are the key properties of 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline?
3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline has a molecular weight of 338.25 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline is sourced from PubChem (CID 104777667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).