1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine

C13H14F3NOS — CID 82712085

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1c(C(C)NOCC(F)(F)F)sc2ccccc12
InChIInChI=1S/C13H14F3NOS/c1-8-10-5-3-4-6-11(10)19-12(8)9(2)17-18-7-13(14,15)16/h3-6,9,17H,7H2,1-2H3
InChIKeyKSQDXEMWXCYNBL-UHFFFAOYSA-N
MW289.32 g/mol
LogP4.35
Rot. Bonds4

About 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine

1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 82712085) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID82712085
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1c(C(C)NOCC(F)(F)F)sc2ccccc12
InChIInChI=1S/C13H14F3NOS/c1-8-10-5-3-4-6-11(10)19-12(8)9(2)17-18-7-13(14,15)16/h3-6,9,17H,7H2,1-2H3
InChIKeyKSQDXEMWXCYNBL-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]butan-1-amine
CID 43760500
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine
CID 114415554
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine
CID 113477222
3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol
CID 43770603
N-tert-butyl-2-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]acetamide
CID 115356215
1-(3-methyl-1-benzothiophen-2-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 63727312
2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107598212
N-(2-cyclopentylethyl)-1-(3-methyl-1-benzothiophen-2-yl)ethanamine
CID 63450474
4-ethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43764320
1-(4-methylphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82710680

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine (CID 82712085) is 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine is Cc1c(C(C)NOCC(F)(F)F)sc2ccccc12.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is KSQDXEMWXCYNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-8-10-5-3-4-6-11(10)19-12(8)9(2)17-18-7-13(14,15)16/h3-6,9,17H,7H2,1-2H3.
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 289.32 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 82712085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).