N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C13H16F3N3OS — CID 63829073

IUPACN-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCn1ccnc1C(NCCOCC(F)(F)F)c1cccs1
InChIInChI=1S/C13H16F3N3OS/c1-19-6-4-18-12(19)11(10-3-2-8-21-10)17-5-7-20-9-13(14,15)16/h2-4,6,8,11,17H,5,7,9H2,1H3
InChIKeyHIIGBVRYYUNSQX-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.74
Rot. Bonds7

About N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 63829073) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID63829073
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC NameN-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCn1ccnc1C(NCCOCC(F)(F)F)c1cccs1
InChIInChI=1S/C13H16F3N3OS/c1-19-6-4-18-12(19)11(10-3-2-8-21-10)17-5-7-20-9-13(14,15)16/h2-4,6,8,11,17H,5,7,9H2,1H3
InChIKeyHIIGBVRYYUNSQX-UHFFFAOYSA-N
XLogP2.74
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 63829073) is N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cn1ccnc1C(NCCOCC(F)(F)F)c1cccs1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is HIIGBVRYYUNSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-19-6-4-18-12(19)11(10-3-2-8-21-10)17-5-7-20-9-13(14,15)16/h2-4,6,8,11,17H,5,7,9H2,1H3.
What are the key properties of N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 319.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 63829073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).