3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline

C13H11FN2O3S — CID 63330730

IUPAC3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline
SMILESNc1cccc(F)c1CS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O3S/c14-10-4-3-5-11(15)9(10)8-20(19)13-7-2-1-6-12(13)16(17)18/h1-7H,8,15H2
InChIKeyNXAGSESKVYATHX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.62
Rot. Bonds4

About 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline

3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline (PubChem CID 63330730) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline
PubChem CID63330730
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline
SMILESNc1cccc(F)c1CS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O3S/c14-10-4-3-5-11(15)9(10)8-20(19)13-7-2-1-6-12(13)16(17)18/h1-7H,8,15H2
InChIKeyNXAGSESKVYATHX-UHFFFAOYSA-N
XLogP2.62
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.62
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-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728
2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330729
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 61302612
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
2-fluoro-6-nitroaniline;hydrochloride
CID 169225840
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
CID 81191534
2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline
CID 81180362
2-nitroaniline;sulfane
CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline (CID 63330730) is 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline is Nc1cccc(F)c1CS(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline?
The InChIKey is NXAGSESKVYATHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c14-10-4-3-5-11(15)9(10)8-20(19)13-7-2-1-6-12(13)16(17)18/h1-7H,8,15H2.
What are the key properties of 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline?
3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline has a molecular weight of 294.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 63330730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).