4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline

C14H13FN2O3S — CID 81184314

IUPAC4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H13FN2O3S/c1-9-6-11(16)3-5-14(9)21(20)8-10-2-4-13(17(18)19)12(15)7-10/h2-7H,8,16H2,1H3
InChIKeyRSHYAJZOBJMWND-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.93
Rot. Bonds4

About 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline

4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline (PubChem CID 81184314) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline
PubChem CID81184314
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H13FN2O3S/c1-9-6-11(16)3-5-14(9)21(20)8-10-2-4-13(17(18)19)12(15)7-10/h2-7H,8,16H2,1H3
InChIKeyRSHYAJZOBJMWND-UHFFFAOYSA-N
XLogP2.93
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.93
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-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]aniline
CID 81184643
4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184332
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
4-benzylsulfinyl-3-methylaniline
CID 81191892
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81227808
3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline
CID 81182124
4-(2-fluoroethylsulfinyl)-3-methylaniline
CID 81192968
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline?
The IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline (CID 81184314) is 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline.
What is the SMILES notation for 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline?
The canonical SMILES for 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline is Cc1cc(N)ccc1S(=O)Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline?
The InChIKey is RSHYAJZOBJMWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-9-6-11(16)3-5-14(9)21(20)8-10-2-4-13(17(18)19)12(15)7-10/h2-7H,8,16H2,1H3.
What are the key properties of 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline?
4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline has a molecular weight of 308.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline is sourced from PubChem (CID 81184314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).