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

C13H11F2NOS — CID 55201728

IUPAC3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
SMILESNc1cccc(F)c1CS(=O)c1ccccc1F
InChIInChI=1S/C13H11F2NOS/c14-10-5-3-6-12(16)9(10)8-18(17)13-7-2-1-4-11(13)15/h1-7H,8,16H2
InChIKeyDZGKPISIZZJAGE-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.85
Rot. Bonds3

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

3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline (PubChem CID 55201728) has the molecular formula C13H11F2NOS and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
PubChem CID55201728
Molecular FormulaC13H11F2NOS
Molecular Weight267.30 g/mol
Exact Mass267.05
IUPAC Name3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
SMILESNc1cccc(F)c1CS(=O)c1ccccc1F
InChIInChI=1S/C13H11F2NOS/c14-10-5-3-6-12(16)9(10)8-18(17)13-7-2-1-4-11(13)15/h1-7H,8,16H2
InChIKeyDZGKPISIZZJAGE-UHFFFAOYSA-N
XLogP2.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.85
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

2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330729
3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline
CID 63330730
2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 61302612
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
[2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 107120145
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 106273419
2-[3-(2-fluorophenyl)sulfinylpropoxy]aniline
CID 61302417
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline (CID 55201728) is 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline is Nc1cccc(F)c1CS(=O)c1ccccc1F.
What is the InChIKey of 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline?
The InChIKey is DZGKPISIZZJAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NOS/c14-10-5-3-6-12(16)9(10)8-18(17)13-7-2-1-4-11(13)15/h1-7H,8,16H2.
What are the key properties of 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline?
3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline has a molecular weight of 267.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 55201728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).