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

C9H8F4N2S — CID 103529455

IUPAC5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC(F)(F)C(F)F)c1
InChIInChI=1S/C9H8F4N2S/c10-8(11)9(12,13)5-15-3-7-1-6(2-14)4-16-7/h1,4,8,15H,3,5H2
InChIKeyFJRQOKJZUZAAFJ-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.61
Rot. Bonds5

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

5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile (PubChem CID 103529455) has the molecular formula C9H8F4N2S and a molecular weight of 252.24 g/mol. Its IUPAC name is 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile
PubChem CID103529455
Molecular FormulaC9H8F4N2S
Molecular Weight252.24 g/mol
Exact Mass252.03
IUPAC Name5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC(F)(F)C(F)F)c1
InChIInChI=1S/C9H8F4N2S/c10-8(11)9(12,13)5-15-3-7-1-6(2-14)4-16-7/h1,4,8,15H,3,5H2
InChIKeyFJRQOKJZUZAAFJ-UHFFFAOYSA-N
XLogP2.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile (CID 103529455) is 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCC(F)(F)C(F)F)c1.
What is the InChIKey of 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is FJRQOKJZUZAAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2S/c10-8(11)9(12,13)5-15-3-7-1-6(2-14)4-16-7/h1,4,8,15H,3,5H2.
What are the key properties of 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile?
5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 252.24 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 103529455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).