N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine

C17H15ClFNS — CID 105396957

IUPACN-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1Cl)c1csc2ccccc12
InChIInChI=1S/C17H15ClFNS/c1-2-20-17(13-9-11(19)7-8-15(13)18)14-10-21-16-6-4-3-5-12(14)16/h3-10,17,20H,2H2,1H3
InChIKeyTWTUIJDJOUWBBE-UHFFFAOYSA-N
MW319.83 g/mol
LogP5.39
Rot. Bonds4

About N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine

N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine (PubChem CID 105396957) has the molecular formula C17H15ClFNS and a molecular weight of 319.83 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
PubChem CID105396957
Molecular FormulaC17H15ClFNS
Molecular Weight319.83 g/mol
Exact Mass319.06
IUPAC NameN-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1Cl)c1csc2ccccc12
InChIInChI=1S/C17H15ClFNS/c1-2-20-17(13-9-11(19)7-8-15(13)18)14-10-21-16-6-4-3-5-12(14)16/h3-10,17,20H,2H2,1H3
InChIKeyTWTUIJDJOUWBBE-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.83
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]hydrazine
CID 105398126
N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
CID 43492363
N-[(2-chloro-5-fluorophenyl)-(2-ethylphenyl)methyl]ethanamine
CID 105396813
N-[(2-chloro-5-fluorophenyl)-(2-iodophenyl)methyl]ethanamine
CID 105397345
N-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]ethanamine
CID 43492304
1-(1-benzothiophen-3-yl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049999
N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine
CID 43492345
N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
CID 107950423
N-[1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 43497207
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107969347
N-[(2-chloro-5-fluorophenyl)-(3-chloro-2-methylphenyl)methyl]ethanamine
CID 107103191
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693289

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine (CID 105396957) is N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine is CCNC(c1cc(F)ccc1Cl)c1csc2ccccc12.
What is the InChIKey of N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine?
The InChIKey is TWTUIJDJOUWBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNS/c1-2-20-17(13-9-11(19)7-8-15(13)18)14-10-21-16-6-4-3-5-12(14)16/h3-10,17,20H,2H2,1H3.
What are the key properties of N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine?
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine has a molecular weight of 319.83 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105396957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).