4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine

C9H11F3N2O2S — CID 79039408

IUPAC4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
SMILESO=[N+]([O-])c1cc(CNCCCC(F)(F)F)cs1
InChIInChI=1S/C9H11F3N2O2S/c10-9(11,12)2-1-3-13-5-7-4-8(14(15)16)17-6-7/h4,6,13H,1-3,5H2
InChIKeyKCTSWMMFAMJFDW-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.09
Rot. Bonds6

About 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine (PubChem CID 79039408) 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-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
PubChem CID79039408
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
SMILESO=[N+]([O-])c1cc(CNCCCC(F)(F)F)cs1
InChIInChI=1S/C9H11F3N2O2S/c10-9(11,12)2-1-3-13-5-7-4-8(14(15)16)17-6-7/h4,6,13H,1-3,5H2
InChIKeyKCTSWMMFAMJFDW-UHFFFAOYSA-N
XLogP3.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': '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 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine (CID 79039408) is 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine is O=[N+]([O-])c1cc(CNCCCC(F)(F)F)cs1.
What is the InChIKey of 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine?
The InChIKey is KCTSWMMFAMJFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c10-9(11,12)2-1-3-13-5-7-4-8(14(15)16)17-6-7/h4,6,13H,1-3,5H2.
What are the key properties of 4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine has a molecular weight of 268.26 g/mol, XLogP of 3.09, 6 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-1-amine is sourced from PubChem (CID 79039408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).