1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine

C12H18F3NOS — CID 54962738

IUPAC1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
SMILESCCCC(NCCOCC(F)(F)F)c1cccs1
InChIInChI=1S/C12H18F3NOS/c1-2-4-10(11-5-3-8-18-11)16-6-7-17-9-12(13,14)15/h3,5,8,10,16H,2,4,6-7,9H2,1H3
InChIKeyLMMINMWXEJNGBL-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.76
Rot. Bonds8

About 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine

1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine (PubChem CID 54962738) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine.

Molecular Properties

Compound Name1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
PubChem CID54962738
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC Name1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
SMILESCCCC(NCCOCC(F)(F)F)c1cccs1
InChIInChI=1S/C12H18F3NOS/c1-2-4-10(11-5-3-8-18-11)16-6-7-17-9-12(13,14)15/h3,5,8,10,16H,2,4,6-7,9H2,1H3
InChIKeyLMMINMWXEJNGBL-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3815310
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CID 43146823
(2-Methoxyethyl)[(thiophen-2-yl)methyl]amine
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N-(3-Methoxypropyl)-N-(thien-2-ylmethyl)amine
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(3-Morpholin-4-yl-propyl)-thiophen-2-ylmethyl-amine
CID 2117475
N-(1-thiophen-2-ylethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 45887448
N-(1-methoxypropan-2-yl)-2-thiophen-2-ylpropan-1-amine
CID 75495456
(1S)-N-(1,3-dioxolan-2-ylmethyl)-1-thiophen-2-ylpropan-1-amine
CID 97824361
3-(Thiophen-2-yl)morpholine
CID 183308
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N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine
CID 143533987

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The IUPAC name of 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine (CID 54962738) is 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine.
What is the SMILES notation for 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The canonical SMILES for 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine is CCCC(NCCOCC(F)(F)F)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The InChIKey is LMMINMWXEJNGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-2-4-10(11-5-3-8-18-11)16-6-7-17-9-12(13,14)15/h3,5,8,10,16H,2,4,6-7,9H2,1H3.
What are the key properties of 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine has a molecular weight of 281.34 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine is sourced from PubChem (CID 54962738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).