N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine

C17H15BrFNS — CID 105022096

IUPACN-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(F)c1)c1cccc2ccsc12
InChIInChI=1S/C17H15BrFNS/c1-2-20-16(12-6-7-14(18)15(19)10-12)13-5-3-4-11-8-9-21-17(11)13/h3-10,16,20H,2H2,1H3
InChIKeyFHMBAIKVYJNPBF-UHFFFAOYSA-N
MW364.28 g/mol
LogP5.50
Rot. Bonds4

About N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine

N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine (PubChem CID 105022096) has the molecular formula C17H15BrFNS and a molecular weight of 364.28 g/mol. Its IUPAC name is N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine
PubChem CID105022096
Molecular FormulaC17H15BrFNS
Molecular Weight364.28 g/mol
Exact Mass363.01
IUPAC NameN-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(F)c1)c1cccc2ccsc12
InChIInChI=1S/C17H15BrFNS/c1-2-20-16(12-6-7-14(18)15(19)10-12)13-5-3-4-11-8-9-21-17(11)13/h3-10,16,20H,2H2,1H3
InChIKeyFHMBAIKVYJNPBF-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.28
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine
CID 105021991
N-[(4-bromo-3-fluorophenyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841300
N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105022095
[1-benzothiophen-7-yl-(3-fluoro-4-methylphenyl)methyl]hydrazine
CID 105201464
N-[1-benzothiophen-7-yl(pyridazin-4-yl)methyl]ethanamine
CID 105172732
N-[(4-bromo-3-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022728
N-[(2-bromophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491377
N-[1-benzothiophen-7-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 81153707
[1-benzothiophen-7-yl-(4-bromo-3-chlorophenyl)methyl]hydrazine
CID 105327711
N-[1-benzothiophen-7-yl(pyridin-2-yl)methyl]ethanamine
CID 81153684
N-[(4-bromo-3-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016605
N-[1-benzothiophen-7-yl-(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105172877

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine (CID 105022096) is N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine is CCNC(c1ccc(Br)c(F)c1)c1cccc2ccsc12.
What is the InChIKey of N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine?
The InChIKey is FHMBAIKVYJNPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNS/c1-2-20-16(12-6-7-14(18)15(19)10-12)13-5-3-4-11-8-9-21-17(11)13/h3-10,16,20H,2H2,1H3.
What are the key properties of N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine?
N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine has a molecular weight of 364.28 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105022096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).