2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline

C14H13FN2O2S — CID 115980672

IUPAC2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2cc(F)cc([N+](=O)[O-])c2)c(N)c1
InChIInChI=1S/C14H13FN2O2S/c1-9-2-3-14(13(16)4-9)20-8-10-5-11(15)7-12(6-10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyWPVXGVILLPUFGE-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.92
Rot. Bonds4

About 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline

2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline (PubChem CID 115980672) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
PubChem CID115980672
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2cc(F)cc([N+](=O)[O-])c2)c(N)c1
InChIInChI=1S/C14H13FN2O2S/c1-9-2-3-14(13(16)4-9)20-8-10-5-11(15)7-12(6-10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyWPVXGVILLPUFGE-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

3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 112647219
3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde
CID 115981442
1-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930
2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylbenzamide
CID 107335598

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline?
The IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline (CID 115980672) is 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline.
What is the SMILES notation for 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline?
The canonical SMILES for 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline is Cc1ccc(SCc2cc(F)cc([N+](=O)[O-])c2)c(N)c1.
What is the InChIKey of 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline?
The InChIKey is WPVXGVILLPUFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-9-2-3-14(13(16)4-9)20-8-10-5-11(15)7-12(6-10)17(18)19/h2-7H,8,16H2,1H3.
What are the key properties of 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline?
2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline 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 2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline is sourced from PubChem (CID 115980672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).