5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile

C10H11F3N2OS — CID 79545191

IUPAC5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCOCC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)7-16-2-1-15-5-9-3-8(4-14)6-17-9/h3,6,15H,1-2,5,7H2
InChIKeyOQIDJZUKMZCIRD-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.29
Rot. Bonds6

About 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile

5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79545191) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID79545191
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCOCC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)7-16-2-1-15-5-9-3-8(4-14)6-17-9/h3,6,15H,1-2,5,7H2
InChIKeyOQIDJZUKMZCIRD-UHFFFAOYSA-N
XLogP2.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 103081001
5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 115699238
3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
CID 107038407
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile
CID 79544824
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[(2-cyclohexylethylamino)methyl]thiophene-3-carbonitrile
CID 79544754
N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82958028
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 79553701
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile (CID 79545191) is 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCOCC(F)(F)F)c1.
What is the InChIKey of 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is OQIDJZUKMZCIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)7-16-2-1-15-5-9-3-8(4-14)6-17-9/h3,6,15H,1-2,5,7H2.
What are the key properties of 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 264.27 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79545191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).