3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline

C13H13FN2O2S — CID 61474560

IUPAC3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
SMILESCC(Cc1ccsc1)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13FN2O2S/c1-9(4-10-2-3-19-8-10)15-12-5-11(14)6-13(7-12)16(17)18/h2-3,5-9,15H,4H2,1H3
InChIKeyNCNSYVCSORBHBJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.84
Rot. Bonds5

About 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline

3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline (PubChem CID 61474560) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
PubChem CID61474560
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
SMILESCC(Cc1ccsc1)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13FN2O2S/c1-9(4-10-2-3-19-8-10)15-12-5-11(14)6-13(7-12)16(17)18/h2-3,5-9,15H,4H2,1H3
InChIKeyNCNSYVCSORBHBJ-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
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 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline 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

3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
3-fluoro-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 63292518
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 79534973
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
3,5-difluoro-1-N-(1-thiophen-3-ylpropan-2-yl)benzene-1,2-diamine
CID 113325205
2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The IUPAC name of 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline (CID 61474560) is 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The canonical SMILES for 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline is CC(Cc1ccsc1)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The InChIKey is NCNSYVCSORBHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-9(4-10-2-3-19-8-10)15-12-5-11(14)6-13(7-12)16(17)18/h2-3,5-9,15H,4H2,1H3.
What are the key properties of 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline has a molecular weight of 280.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline is sourced from PubChem (CID 61474560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).