N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline

C13H12F2N2O2S — CID 81309972

IUPACN-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
SMILESCCc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12F2N2O2S/c1-2-9-3-4-10(20-9)7-16-13-11(15)5-8(14)6-12(13)17(18)19/h3-6,16H,2,7H2,1H3
InChIKeyCXPBBWDUCIUAAG-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.11
Rot. Bonds5

About N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline

N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline (PubChem CID 81309972) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
PubChem CID81309972
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
SMILESCCc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12F2N2O2S/c1-2-9-3-4-10(20-9)7-16-13-11(15)5-8(14)6-12(13)17(18)19/h3-6,16H,2,7H2,1H3
InChIKeyCXPBBWDUCIUAAG-UHFFFAOYSA-N
XLogP4.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.11
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

N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 106013350
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 106010790
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265
2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
CID 81312042
N-[(5-ethylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 115281522
N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 113434398

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline (CID 81309972) is N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline is CCc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline?
The InChIKey is CXPBBWDUCIUAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-2-9-3-4-10(20-9)7-16-13-11(15)5-8(14)6-12(13)17(18)19/h3-6,16H,2,7H2,1H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline?
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline has a molecular weight of 298.31 g/mol, XLogP of 4.11, 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]-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 81309972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).