2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline

C14H12F2N2O2S — CID 62189840

IUPAC2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CSc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O2S/c1-17-13-5-3-11(18(19)20)6-9(13)8-21-14-7-10(15)2-4-12(14)16/h2-7,17H,8H2,1H3
InChIKeyXHTVPVGEUAUMKA-UHFFFAOYSA-N
MW310.33 g/mol
LogP4.21
Rot. Bonds5

About 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline

2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline (PubChem CID 62189840) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline
PubChem CID62189840
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CSc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O2S/c1-17-13-5-3-11(18(19)20)6-9(13)8-21-14-7-10(15)2-4-12(14)16/h2-7,17H,8H2,1H3
InChIKeyXHTVPVGEUAUMKA-UHFFFAOYSA-N
XLogP4.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 54.21
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

[2-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 62250634
N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline
CID 62188201
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459
methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
CID 62188956
[2-[(2,5-difluorophenyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353455
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
CID 62188741
CID 90126367
CID 90126367
N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
CID 62208969
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
CID 79481333

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline?
The IUPAC name of 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline (CID 62189840) is 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline?
The canonical SMILES for 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1CSc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline?
The InChIKey is XHTVPVGEUAUMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-17-13-5-3-11(18(19)20)6-9(13)8-21-14-7-10(15)2-4-12(14)16/h2-7,17H,8H2,1H3.
What are the key properties of 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline?
2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline has a molecular weight of 310.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline is sourced from PubChem (CID 62189840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).