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

C8H11FN2O2S — CID 115732997

IUPAC3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
SMILESO=[N+]([O-])c1cc(CNCCCF)cs1
InChIInChI=1S/C8H11FN2O2S/c9-2-1-3-10-5-7-4-8(11(12)13)14-6-7/h4,6,10H,1-3,5H2
InChIKeyMLRJABGWMHCVSV-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.11
Rot. Bonds6

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

3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine (PubChem CID 115732997) has the molecular formula C8H11FN2O2S and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
PubChem CID115732997
Molecular FormulaC8H11FN2O2S
Molecular Weight218.25 g/mol
Exact Mass218.05
IUPAC Name3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
SMILESO=[N+]([O-])c1cc(CNCCCF)cs1
InChIInChI=1S/C8H11FN2O2S/c9-2-1-3-10-5-7-4-8(11(12)13)14-6-7/h4,6,10H,1-3,5H2
InChIKeyMLRJABGWMHCVSV-UHFFFAOYSA-N
XLogP2.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.11
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-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine (CID 115732997) is 3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine is O=[N+]([O-])c1cc(CNCCCF)cs1.
What is the InChIKey of 3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is MLRJABGWMHCVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2S/c9-2-1-3-10-5-7-4-8(11(12)13)14-6-7/h4,6,10H,1-3,5H2.
What are the key properties of 3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 218.25 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115732997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).