2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine

C8H8F4N2O2S — CID 103529504

IUPAC2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine
SMILESO=[N+]([O-])c1ccc(CNCC(F)(F)C(F)F)s1
InChIInChI=1S/C8H8F4N2O2S/c9-7(10)8(11,12)4-13-3-5-1-2-6(17-5)14(15)16/h1-2,7,13H,3-4H2
InChIKeyAPGUBLSGWNVPFN-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.65
Rot. Bonds6

About 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine

2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine (PubChem CID 103529504) has the molecular formula C8H8F4N2O2S and a molecular weight of 272.22 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine
PubChem CID103529504
Molecular FormulaC8H8F4N2O2S
Molecular Weight272.22 g/mol
Exact Mass272.02
IUPAC Name2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine
SMILESO=[N+]([O-])c1ccc(CNCC(F)(F)C(F)F)s1
InChIInChI=1S/C8H8F4N2O2S/c9-7(10)8(11,12)4-13-3-5-1-2-6(17-5)14(15)16/h1-2,7,13H,3-4H2
InChIKeyAPGUBLSGWNVPFN-UHFFFAOYSA-N
XLogP2.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.65
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine (CID 103529504) is 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine is O=[N+]([O-])c1ccc(CNCC(F)(F)C(F)F)s1.
What is the InChIKey of 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is APGUBLSGWNVPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O2S/c9-7(10)8(11,12)4-13-3-5-1-2-6(17-5)14(15)16/h1-2,7,13H,3-4H2.
What are the key properties of 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine?
2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 272.22 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N-[(5-nitrothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 103529504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).