(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine

C7H9FN2O2S — CID 171236331

IUPAC(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine
SMILESN[C@@H](CCF)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H9FN2O2S/c8-2-1-6(9)5-3-7(10(11)12)13-4-5/h3-4,6H,1-2,9H2/t6-/m0/s1
InChIKeyYRIRSMABXLYOHA-LURJTMIESA-N
MW204.23 g/mol
LogP2.02
Rot. Bonds4

About (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine

(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine (PubChem CID 171236331) has the molecular formula C7H9FN2O2S and a molecular weight of 204.23 g/mol. Its IUPAC name is (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine
PubChem CID171236331
Molecular FormulaC7H9FN2O2S
Molecular Weight204.23 g/mol
Exact Mass204.04
IUPAC Name(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine
SMILESN[C@@H](CCF)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H9FN2O2S/c8-2-1-6(9)5-3-7(10(11)12)13-4-5/h3-4,6H,1-2,9H2/t6-/m0/s1
InChIKeyYRIRSMABXLYOHA-LURJTMIESA-N
XLogP2.02
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.02
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'}

Analyze (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol
CID 171236353
(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
CID 171216694
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol;hydrochloride
CID 171216718
(1R)-1-(5-nitrothiophen-3-yl)hexan-1-amine;hydrochloride
CID 171216686
(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride
CID 171216705
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propanenitrile
CID 130987742
(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171216682
(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 131101321
(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
CID 131128756
(R)-cyclopropyl-(5-nitrothiophen-3-yl)methanamine
CID 131198377
ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate
CID 171245215
ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
CID 171251949

Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine?
The IUPAC name of (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine (CID 171236331) is (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine.
What is the SMILES notation for (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine?
The canonical SMILES for (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine is N[C@@H](CCF)c1csc([N+](=O)[O-])c1.
What is the InChIKey of (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine?
The InChIKey is YRIRSMABXLYOHA-LURJTMIESA-N. The full InChI is InChI=1S/C7H9FN2O2S/c8-2-1-6(9)5-3-7(10(11)12)13-4-5/h3-4,6H,1-2,9H2/t6-/m0/s1.
What are the key properties of (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine?
(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine has a molecular weight of 204.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine is sourced from PubChem (CID 171236331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).