3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline

C14H13FN2O2S — CID 43509402

IUPAC3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
SMILESCc1c(CSc2ccc(N)cc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O2S/c1-9-10(3-2-4-13(9)17(18)19)8-20-14-6-5-11(16)7-12(14)15/h2-7H,8,16H2,1H3
InChIKeyRQTWYIZPUOCWGF-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.92
Rot. Bonds4

About 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline

3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline (PubChem CID 43509402) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
PubChem CID43509402
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
SMILESCc1c(CSc2ccc(N)cc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O2S/c1-9-10(3-2-4-13(9)17(18)19)8-20-14-6-5-11(16)7-12(14)15/h2-7H,8,16H2,1H3
InChIKeyRQTWYIZPUOCWGF-UHFFFAOYSA-N
XLogP3.92
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 79142140
4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
CID 63747345
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608
3-ethylsulfanyl-4-nitroaniline
CID 19431123
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
[2-[(2,5-difluorophenyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353455

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline (CID 43509402) is 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline is Cc1c(CSc2ccc(N)cc2F)cccc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is RQTWYIZPUOCWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-9-10(3-2-4-13(9)17(18)19)8-20-14-6-5-11(16)7-12(14)15/h2-7H,8,16H2,1H3.
What are the key properties of 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline?
3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 292.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43509402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).