2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine

C9H13F3N2S — CID 115516561

IUPAC2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine
SMILESNc1ccsc1CNCCCC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c10-9(11,12)3-1-4-14-6-8-7(13)2-5-15-8/h2,5,14H,1,3-4,6,13H2
InChIKeyNXLTWWJTLQMTKJ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.76
Rot. Bonds5

About 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine

2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine (PubChem CID 115516561) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine.

Molecular Properties

Compound Name2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine
PubChem CID115516561
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine
SMILESNc1ccsc1CNCCCC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c10-9(11,12)3-1-4-14-6-8-7(13)2-5-15-8/h2,5,14H,1,3-4,6,13H2
InChIKeyNXLTWWJTLQMTKJ-UHFFFAOYSA-N
XLogP2.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
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 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine?
The IUPAC name of 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine (CID 115516561) is 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine.
What is the SMILES notation for 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine?
The canonical SMILES for 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine is Nc1ccsc1CNCCCC(F)(F)F.
What is the InChIKey of 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine?
The InChIKey is NXLTWWJTLQMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c10-9(11,12)3-1-4-14-6-8-7(13)2-5-15-8/h2,5,14H,1,3-4,6,13H2.
What are the key properties of 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine?
2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine has a molecular weight of 238.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,4-trifluorobutylamino)methyl]thiophen-3-amine is sourced from PubChem (CID 115516561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).