5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile

C10H11F3N2S — CID 79553402

IUPAC5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)2-1-3-15-6-9-4-8(5-14)7-16-9/h4,7,15H,1-3,6H2
InChIKeyDZLPFXKYENTWDO-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.05
Rot. Bonds5

About 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile

5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79553402) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile
PubChem CID79553402
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)2-1-3-15-6-9-4-8(5-14)7-16-9/h4,7,15H,1-3,6H2
InChIKeyDZLPFXKYENTWDO-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile (CID 79553402) is 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCCC(F)(F)F)c1.
What is the InChIKey of 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is DZLPFXKYENTWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c11-10(12,13)2-1-3-15-6-9-4-8(5-14)7-16-9/h4,7,15H,1-3,6H2.
What are the key properties of 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile?
5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 248.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).