2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine

C16H12ClF2NS — CID 103043126

IUPAC2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Cl)c1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H12ClF2NS/c17-12-5-9(1-3-13(12)19)6-14(20)16-8-10-7-11(18)2-4-15(10)21-16/h1-5,7-8,14H,6,20H2
InChIKeyOHPOPYDAZNVCRS-UHFFFAOYSA-N
MW323.80 g/mol
LogP5.08
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine

2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine (PubChem CID 103043126) has the molecular formula C16H12ClF2NS and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
PubChem CID103043126
Molecular FormulaC16H12ClF2NS
Molecular Weight323.80 g/mol
Exact Mass323.03
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Cl)c1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H12ClF2NS/c17-12-5-9(1-3-13(12)19)6-14(20)16-8-10-7-11(18)2-4-15(10)21-16/h1-5,7-8,14H,6,20H2
InChIKeyOHPOPYDAZNVCRS-UHFFFAOYSA-N
XLogP5.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.80
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105136466
1-(1-benzothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 103043364
2-(3,4-dichlorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanol
CID 105088041
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105158758
1-(5-fluoro-1-benzothiophen-2-yl)hexan-1-amine
CID 105129507
(1S)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 55268334
2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105015577
2-(3-chloro-4-fluorophenyl)-1-phenylethanamine
CID 81144923
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995842
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
2-(2,5-difluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanol
CID 105081086
(3,5-difluorophenyl)-(5-fluoro-1-benzothiophen-2-yl)methanamine
CID 105141971

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine (CID 103043126) is 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine is NC(Cc1ccc(F)c(Cl)c1)c1cc2cc(F)ccc2s1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is OHPOPYDAZNVCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NS/c17-12-5-9(1-3-13(12)19)6-14(20)16-8-10-7-11(18)2-4-15(10)21-16/h1-5,7-8,14H,6,20H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 323.80 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 103043126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).