3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine

C8H9F3N2O2S — CID 63226074

IUPAC3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
SMILESO=[N+]([O-])c1cc(CNCCC(F)(F)F)cs1
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)1-2-12-4-6-3-7(13(14)15)16-5-6/h3,5,12H,1-2,4H2
InChIKeyGMMWAXSNEUAIJM-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.70
Rot. Bonds5

About 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine (PubChem CID 63226074) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
PubChem CID63226074
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
SMILESO=[N+]([O-])c1cc(CNCCC(F)(F)F)cs1
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)1-2-12-4-6-3-7(13(14)15)16-5-6/h3,5,12H,1-2,4H2
InChIKeyGMMWAXSNEUAIJM-UHFFFAOYSA-N
XLogP2.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine (CID 63226074) is 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine is O=[N+]([O-])c1cc(CNCCC(F)(F)F)cs1.
What is the InChIKey of 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is GMMWAXSNEUAIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c9-8(10,11)1-2-12-4-6-3-7(13(14)15)16-5-6/h3,5,12H,1-2,4H2.
What are the key properties of 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 254.23 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 63226074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).