4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline

C13H13FN2O2S — CID 103591460

IUPAC4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline
SMILESCc1cc(NCCc2cccs2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H13FN2O2S/c1-9-7-12(13(16(17)18)8-11(9)14)15-5-4-10-3-2-6-19-10/h2-3,6-8,15H,4-5H2,1H3
InChIKeyXSXOYPKCKMGFED-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.76
Rot. Bonds5

About 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline

4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 103591460) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline
PubChem CID103591460
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline
SMILESCc1cc(NCCc2cccs2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H13FN2O2S/c1-9-7-12(13(16(17)18)8-11(9)14)15-5-4-10-3-2-6-19-10/h2-3,6-8,15H,4-5H2,1H3
InChIKeyXSXOYPKCKMGFED-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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'}

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Related Compounds

3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 106013350
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 60877639
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline (CID 103591460) is 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline is Cc1cc(NCCc2cccs2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is XSXOYPKCKMGFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-9-7-12(13(16(17)18)8-11(9)14)15-5-4-10-3-2-6-19-10/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline?
4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline has a molecular weight of 280.32 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 103591460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).