2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine

C16H12F3NS — CID 63736733

IUPAC2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine
SMILESNC(Cc1csc2ccccc12)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H12F3NS/c17-12-5-9(6-13(18)16(12)19)14(20)7-10-8-21-15-4-2-1-3-11(10)15/h1-6,8,14H,7,20H2
InChIKeyWIXRBTFAHSXOCA-UHFFFAOYSA-N
MW307.34 g/mol
LogP4.56
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine

2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine (PubChem CID 63736733) has the molecular formula C16H12F3NS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine
PubChem CID63736733
Molecular FormulaC16H12F3NS
Molecular Weight307.34 g/mol
Exact Mass307.06
IUPAC Name2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine
SMILESNC(Cc1csc2ccccc12)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H12F3NS/c17-12-5-9(6-13(18)16(12)19)14(20)7-10-8-21-15-4-2-1-3-11(10)15/h1-6,8,14H,7,20H2
InChIKeyWIXRBTFAHSXOCA-UHFFFAOYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010
2-(1-benzothiophen-3-yl)-1-(4-methoxyphenyl)ethanamine
CID 63738834
[2-(1-benzothiophen-3-yl)-1-(3,4-difluorophenyl)ethyl]hydrazine
CID 105197098
2-(1-benzothiophen-3-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 115823854
1-(1-benzofuran-2-yl)-2-(1-benzothiophen-3-yl)ethanamine
CID 63738304
1-(1-benzothiophen-3-yl)-3-(2,6-dichlorophenyl)propan-2-amine
CID 63737420
2-amino-3-(1-benzothiophen-3-yl)propanal
CID 23504453
3-(1-benzothiophen-3-yl)-2-phenylpropan-1-amine
CID 65429469
2-(1-benzothiophen-3-yl)-1-(4-chloro-2-methoxyphenyl)ethanamine
CID 115824040
2-(1-benzothiophen-3-yl)-1-(2-methylfuran-3-yl)ethanamine
CID 104789815
2-(1-benzothiophen-3-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanamine
CID 115823714
3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine (CID 63736733) is 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine is NC(Cc1csc2ccccc12)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine?
The InChIKey is WIXRBTFAHSXOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS/c17-12-5-9(6-13(18)16(12)19)14(20)7-10-8-21-15-4-2-1-3-11(10)15/h1-6,8,14H,7,20H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine?
2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine has a molecular weight of 307.34 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 63736733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).