5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile

C9H9F3N2S — CID 79553401

IUPAC5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCC(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)1-2-14-5-8-3-7(4-13)6-15-8/h3,6,14H,1-2,5H2
InChIKeyYWPZCAYBVJRKBQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.66
Rot. Bonds4

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

5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79553401) has the molecular formula C9H9F3N2S and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile
PubChem CID79553401
Molecular FormulaC9H9F3N2S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCC(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)1-2-14-5-8-3-7(4-13)6-15-8/h3,6,14H,1-2,5H2
InChIKeyYWPZCAYBVJRKBQ-UHFFFAOYSA-N
XLogP2.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.66
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-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile (CID 79553401) is 5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCC(F)(F)F)c1.
What is the InChIKey of 5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is YWPZCAYBVJRKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S/c10-9(11,12)1-2-14-5-8-3-7(4-13)6-15-8/h3,6,14H,1-2,5H2.
What are the key properties of 5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile?
5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 234.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3,3-trifluoropropylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).