N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline

C13H13FN2O2S — CID 60966044

IUPACN-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
SMILESCCc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H13FN2O2S/c1-2-10-4-5-11(19-10)8-15-12-6-3-9(14)7-13(12)16(17)18/h3-7,15H,2,8H2,1H3
InChIKeyZQBJDJDDYUOOKX-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.97
Rot. Bonds5

About N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline

N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline (PubChem CID 60966044) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
PubChem CID60966044
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
SMILESCCc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H13FN2O2S/c1-2-10-4-5-11(19-10)8-15-12-6-3-9(14)7-13(12)16(17)18/h3-7,15H,2,8H2,1H3
InChIKeyZQBJDJDDYUOOKX-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline 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

4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 106013350
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 106010790
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115595646
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline (CID 60966044) is N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline is CCc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline?
The InChIKey is ZQBJDJDDYUOOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-10-4-5-11(19-10)8-15-12-6-3-9(14)7-13(12)16(17)18/h3-7,15H,2,8H2,1H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline?
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline has a molecular weight of 280.32 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 60966044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).