2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine

C16H12BrF2NS — CID 105015577

IUPAC2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESNC(Cc1cc(F)cc(Br)c1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H12BrF2NS/c17-11-3-9(4-13(19)7-11)5-14(20)16-6-10-1-2-12(18)8-15(10)21-16/h1-4,6-8,14H,5,20H2
InChIKeyDSSDJHFKJAWMQP-UHFFFAOYSA-N
MW368.25 g/mol
LogP5.18
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine

2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine (PubChem CID 105015577) has the molecular formula C16H12BrF2NS and a molecular weight of 368.25 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
PubChem CID105015577
Molecular FormulaC16H12BrF2NS
Molecular Weight368.25 g/mol
Exact Mass366.98
IUPAC Name2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESNC(Cc1cc(F)cc(Br)c1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H12BrF2NS/c17-11-3-9(4-13(19)7-11)5-14(20)16-6-10-1-2-12(18)8-15(10)21-16/h1-4,6-8,14H,5,20H2
InChIKeyDSSDJHFKJAWMQP-UHFFFAOYSA-N
XLogP5.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.25
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 115844575
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546
2-(2,6-dimethylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105024539
2-(2-chloro-4-methylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 106867073
1-(6-fluoro-1-benzothiophen-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997058
2-(3-bromo-5-fluorophenyl)-1-(thiadiazol-5-yl)ethanamine
CID 105169436
1-(6-fluoro-1-benzothiophen-2-yl)nonan-1-amine
CID 115835449
2-(3-bromo-5-fluorophenyl)-1-naphthalen-2-ylethanamine
CID 79699816
2-(3,4-dichlorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105136466
(6-fluoro-1-benzothiophen-2-yl)-(2,4,6-trifluorophenyl)methanamine
CID 81115335
1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine
CID 105039458
2-(3-bromo-5-fluorophenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105015725

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine (CID 105015577) is 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine is NC(Cc1cc(F)cc(Br)c1)c1cc2ccc(F)cc2s1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is DSSDJHFKJAWMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NS/c17-11-3-9(4-13(19)7-11)5-14(20)16-6-10-1-2-12(18)8-15(10)21-16/h1-4,6-8,14H,5,20H2.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine?
2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 368.25 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 105015577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).