4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline

C14H13FN2O2S — CID 62188741

IUPAC4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CSc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O2S/c1-16-12-7-6-10(8-13(12)17(18)19)9-20-14-5-3-2-4-11(14)15/h2-8,16H,9H2,1H3
InChIKeyOQVGCOYICJRNPG-UHFFFAOYSA-N
MW292.33 g/mol
LogP4.07
Rot. Bonds5

About 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline

4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline (PubChem CID 62188741) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
PubChem CID62188741
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC Name4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CSc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O2S/c1-16-12-7-6-10(8-13(12)17(18)19)9-20-14-5-3-2-4-11(14)15/h2-8,16H,9H2,1H3
InChIKeyOQVGCOYICJRNPG-UHFFFAOYSA-N
XLogP4.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 54.07
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

1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
CID 62250094
4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63273444
2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline
CID 62189840
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol
CID 111579093
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 62194898
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
CID 62190159
2-[4-(methylamino)-3-nitrophenyl]propanenitrile
CID 15558038

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline (CID 62188741) is 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline is CNc1ccc(CSc2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline?
The InChIKey is OQVGCOYICJRNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-16-12-7-6-10(8-13(12)17(18)19)9-20-14-5-3-2-4-11(14)15/h2-8,16H,9H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline?
4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline has a molecular weight of 292.33 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 62188741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).