N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline

C12H10ClFN2O2S — CID 55068011

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C12H10ClFN2O2S/c1-7(11-4-5-12(13)19-11)15-9-6-8(14)2-3-10(9)16(17)18/h2-7,15H,1H3
InChIKeyYSKZCRLWUCYDGE-UHFFFAOYSA-N
MW300.74 g/mol
LogP4.62
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline (PubChem CID 55068011) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
PubChem CID55068011
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C12H10ClFN2O2S/c1-7(11-4-5-12(13)19-11)15-9-6-8(14)2-3-10(9)16(17)18/h2-7,15H,1H3
InChIKeyYSKZCRLWUCYDGE-UHFFFAOYSA-N
XLogP4.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.62
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-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82768998
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide
CID 61041246
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-2-nitroaniline
CID 62378159
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine
CID 54954319
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83267989
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80804116
2-[1-(5-fluoro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374902
6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471427
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline (CID 55068011) is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline is CC(Nc1cc(F)ccc1[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline?
The InChIKey is YSKZCRLWUCYDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c1-7(11-4-5-12(13)19-11)15-9-6-8(14)2-3-10(9)16(17)18/h2-7,15H,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline?
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline has a molecular weight of 300.74 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 55068011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).