3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline

C14H15FN2O2S — CID 80528163

IUPAC3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline
SMILESCC(C)(CNc1cc(F)cc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C14H15FN2O2S/c1-14(2,13-4-3-5-20-13)9-16-11-6-10(15)7-12(8-11)17(18)19/h3-8,16H,9H2,1-2H3
InChIKeyBZZMZMYQICXQCF-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.19
Rot. Bonds5

About 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline

3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline (PubChem CID 80528163) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline
PubChem CID80528163
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline
SMILESCC(C)(CNc1cc(F)cc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C14H15FN2O2S/c1-14(2,13-4-3-5-20-13)9-16-11-6-10(15)7-12(8-11)17(18)19/h3-8,16H,9H2,1-2H3
InChIKeyBZZMZMYQICXQCF-UHFFFAOYSA-N
XLogP4.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.19
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-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 60877639
1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine
CID 80526095
N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
CID 78993099
3-fluoro-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 63292518
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 78963068
N-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 80526561
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963644
N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770946
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
CID 80528287

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline?
The IUPAC name of 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline (CID 80528163) is 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline is CC(C)(CNc1cc(F)cc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline?
The InChIKey is BZZMZMYQICXQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-14(2,13-4-3-5-20-13)9-16-11-6-10(15)7-12(8-11)17(18)19/h3-8,16H,9H2,1-2H3.
What are the key properties of 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline?
3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline has a molecular weight of 294.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline is sourced from PubChem (CID 80528163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).