4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine

C9H11F3N2O2S — CID 104854672

IUPAC4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H11F3N2O2S/c1-6(3-9(10,11)12)13-4-7-2-8(14(15)16)17-5-7/h2,5-6,13H,3-4H2,1H3
InChIKeyUUFGRNHMBWYBJX-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.09
Rot. Bonds5

About 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine

4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine (PubChem CID 104854672) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
PubChem CID104854672
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H11F3N2O2S/c1-6(3-9(10,11)12)13-4-7-2-8(14(15)16)17-5-7/h2,5-6,13H,3-4H2,1H3
InChIKeyUUFGRNHMBWYBJX-UHFFFAOYSA-N
XLogP3.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine (CID 104854672) is 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine is CC(CC(F)(F)F)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine?
The InChIKey is UUFGRNHMBWYBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-6(3-9(10,11)12)13-4-7-2-8(14(15)16)17-5-7/h2,5-6,13H,3-4H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine?
4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine has a molecular weight of 268.26 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 104854672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).