4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline

C13H10ClFN2O3S — CID 81175849

IUPAC4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Cl)cc1S(=O)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClFN2O3S/c14-9-1-3-11(16)13(6-9)21(20)7-8-5-10(15)2-4-12(8)17(18)19/h1-6H,7,16H2
InChIKeyQVIUZMMKZOBAEJ-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.28
Rot. Bonds4

About 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline

4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline (PubChem CID 81175849) has the molecular formula C13H10ClFN2O3S and a molecular weight of 328.75 g/mol. Its IUPAC name is 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
PubChem CID81175849
Molecular FormulaC13H10ClFN2O3S
Molecular Weight328.75 g/mol
Exact Mass328.01
IUPAC Name4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Cl)cc1S(=O)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClFN2O3S/c14-9-1-3-11(16)13(6-9)21(20)7-8-5-10(15)2-4-12(8)17(18)19/h1-6H,7,16H2
InChIKeyQVIUZMMKZOBAEJ-UHFFFAOYSA-N
XLogP3.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.28
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

2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
CID 81191534
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline
CID 81185367
2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79150413
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184332
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186504
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline?
The IUPAC name of 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline (CID 81175849) is 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline is Nc1ccc(Cl)cc1S(=O)Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline?
The InChIKey is QVIUZMMKZOBAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S/c14-9-1-3-11(16)13(6-9)21(20)7-8-5-10(15)2-4-12(8)17(18)19/h1-6H,7,16H2.
What are the key properties of 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline?
4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline has a molecular weight of 328.75 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81175849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).