2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol

C20H16F2N2O3S — CID 69009753

IUPAC2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cc(F)c(O)c(F)c2)cc1
InChIInChI=1S/C20H16F2N2O3S/c1-12-2-5-16(6-3-12)28-19-7-4-15(24(26)27)8-13(19)11-23-14-9-17(21)20(25)18(22)10-14/h2-10,23,25H,11H2,1H3
InChIKeyXMTNZXFJZJVGJO-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.65
Rot. Bonds6

About 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol

2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol (PubChem CID 69009753) has the molecular formula C20H16F2N2O3S and a molecular weight of 402.42 g/mol. Its IUPAC name is 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
PubChem CID69009753
Molecular FormulaC20H16F2N2O3S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cc(F)c(O)c(F)c2)cc1
InChIInChI=1S/C20H16F2N2O3S/c1-12-2-5-16(6-3-12)28-19-7-4-15(24(26)27)8-13(19)11-23-14-9-17(21)20(25)18(22)10-14/h2-10,23,25H,11H2,1H3
InChIKeyXMTNZXFJZJVGJO-UHFFFAOYSA-N
XLogP5.65
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol
CID 87653898
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
CID 69012664
2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 69012306
2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 87656411
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-2-phenylhydrazine
CID 169385478
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010523
4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69014427
2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 69012091
2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 160792735
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
2,6-difluoro-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 79882741

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?
The IUPAC name of 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol (CID 69009753) is 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?
The canonical SMILES for 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cc(F)c(O)c(F)c2)cc1.
What is the InChIKey of 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?
The InChIKey is XMTNZXFJZJVGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S/c1-12-2-5-16(6-3-12)28-19-7-4-15(24(26)27)8-13(19)11-23-14-9-17(21)20(25)18(22)10-14/h2-10,23,25H,11H2,1H3.
What are the key properties of 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?
2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol has a molecular weight of 402.42 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol is sourced from PubChem (CID 69009753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).