N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine

C13H13FN2O2S — CID 112646749

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCc1cc(F)cc([N+](=O)[O-])c1)c1ccsc1
InChIInChI=1S/C13H13FN2O2S/c1-9(11-2-3-19-8-11)15-7-10-4-12(14)6-13(5-10)16(17)18/h2-6,8-9,15H,7H2,1H3
InChIKeyIVDRAJHLGSDTTB-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.65
Rot. Bonds5

About N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine

N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine (PubChem CID 112646749) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
PubChem CID112646749
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCc1cc(F)cc([N+](=O)[O-])c1)c1ccsc1
InChIInChI=1S/C13H13FN2O2S/c1-9(11-2-3-19-8-11)15-7-10-4-12(14)6-13(5-10)16(17)18/h2-6,8-9,15H,7H2,1H3
InChIKeyIVDRAJHLGSDTTB-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.65
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'}

Analyze N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine 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

(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 55121818
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840986
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374
N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 115980258
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 61474560

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine (CID 112646749) is N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine is CC(NCc1cc(F)cc([N+](=O)[O-])c1)c1ccsc1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The InChIKey is IVDRAJHLGSDTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-9(11-2-3-19-8-11)15-7-10-4-12(14)6-13(5-10)16(17)18/h2-6,8-9,15H,7H2,1H3.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine has a molecular weight of 280.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine is sourced from PubChem (CID 112646749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).