4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline

C12H10BrFN2O2S — CID 66111833

IUPAC4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C12H10BrFN2O2S/c1-7(12-3-2-4-19-12)15-10-6-9(14)8(13)5-11(10)16(17)18/h2-7,15H,1H3
InChIKeyLEJNVCFMPPHKGH-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.73
Rot. Bonds4

About 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline

4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline (PubChem CID 66111833) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
PubChem CID66111833
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Name4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C12H10BrFN2O2S/c1-7(12-3-2-4-19-12)15-10-6-9(14)8(13)5-11(10)16(17)18/h2-7,15H,1H3
InChIKeyLEJNVCFMPPHKGH-UHFFFAOYSA-N
XLogP4.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.73
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

4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 66110274
5-methoxy-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79034312
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 116735510
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline (CID 66111833) is 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline is CC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline?
The InChIKey is LEJNVCFMPPHKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c1-7(12-3-2-4-19-12)15-10-6-9(14)8(13)5-11(10)16(17)18/h2-7,15H,1H3.
What are the key properties of 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline?
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline has a molecular weight of 345.19 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 66111833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).