2-[(2-fluorophenyl)sulfinylmethyl]aniline

C13H12FNOS — CID 61302612

IUPAC2-[(2-fluorophenyl)sulfinylmethyl]aniline
SMILESNc1ccccc1CS(=O)c1ccccc1F
InChIInChI=1S/C13H12FNOS/c14-11-6-2-4-8-13(11)17(16)9-10-5-1-3-7-12(10)15/h1-8H,9,15H2
InChIKeyPPNJUAJAUZYVOO-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.72
Rot. Bonds3

About 2-[(2-fluorophenyl)sulfinylmethyl]aniline

2-[(2-fluorophenyl)sulfinylmethyl]aniline (PubChem CID 61302612) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfinylmethyl]aniline
PubChem CID61302612
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name2-[(2-fluorophenyl)sulfinylmethyl]aniline
SMILESNc1ccccc1CS(=O)c1ccccc1F
InChIInChI=1S/C13H12FNOS/c14-11-6-2-4-8-13(11)17(16)9-10-5-1-3-7-12(10)15/h1-8H,9,15H2
InChIKeyPPNJUAJAUZYVOO-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728
[2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 107120145
1-chloro-2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]benzene
CID 102862309
methyl 2-[2-[(2-fluorophenyl)sulfinylmethyl]phenyl]acetate
CID 115463232
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
2-[3-(2-fluorophenyl)sulfinylpropoxy]aniline
CID 61302417
2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330729
3-[(2-aminophenyl)sulfinylmethyl]-4-fluorobenzamide
CID 61367289
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
1-[(2-fluorophenyl)sulfinylmethyl]-3,5-dimethylbenzene
CID 63791578
2-[(2-fluorophenyl)methyl]aniline
CID 21497428
2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline
CID 114048903

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfinylmethyl]aniline?
The IUPAC name of 2-[(2-fluorophenyl)sulfinylmethyl]aniline (CID 61302612) is 2-[(2-fluorophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 2-[(2-fluorophenyl)sulfinylmethyl]aniline is Nc1ccccc1CS(=O)c1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)sulfinylmethyl]aniline?
The InChIKey is PPNJUAJAUZYVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c14-11-6-2-4-8-13(11)17(16)9-10-5-1-3-7-12(10)15/h1-8H,9,15H2.
What are the key properties of 2-[(2-fluorophenyl)sulfinylmethyl]aniline?
2-[(2-fluorophenyl)sulfinylmethyl]aniline has a molecular weight of 249.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61302612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).