3-[(2,6-difluorophenyl)methylsulfinyl]aniline

C13H11F2NOS — CID 114935213

IUPAC3-[(2,6-difluorophenyl)methylsulfinyl]aniline
SMILESNc1cccc(S(=O)Cc2c(F)cccc2F)c1
InChIInChI=1S/C13H11F2NOS/c14-12-5-2-6-13(15)11(12)8-18(17)10-4-1-3-9(16)7-10/h1-7H,8,16H2
InChIKeyHGQIGSGJLRZKAG-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.85
Rot. Bonds3

About 3-[(2,6-difluorophenyl)methylsulfinyl]aniline

3-[(2,6-difluorophenyl)methylsulfinyl]aniline (PubChem CID 114935213) has the molecular formula C13H11F2NOS and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfinyl]aniline
PubChem CID114935213
Molecular FormulaC13H11F2NOS
Molecular Weight267.30 g/mol
Exact Mass267.05
IUPAC Name3-[(2,6-difluorophenyl)methylsulfinyl]aniline
SMILESNc1cccc(S(=O)Cc2c(F)cccc2F)c1
InChIInChI=1S/C13H11F2NOS/c14-12-5-2-6-13(15)11(12)8-18(17)10-4-1-3-9(16)7-10/h1-7H,8,16H2
InChIKeyHGQIGSGJLRZKAG-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

3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
CID 106273387
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402
4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 64768903
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
3-(3-aminophenyl)sulfinylsulfinylaniline
CID 102249291

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfinyl]aniline (CID 114935213) is 3-[(2,6-difluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfinyl]aniline is Nc1cccc(S(=O)Cc2c(F)cccc2F)c1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The InChIKey is HGQIGSGJLRZKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NOS/c14-12-5-2-6-13(15)11(12)8-18(17)10-4-1-3-9(16)7-10/h1-7H,8,16H2.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfinyl]aniline?
3-[(2,6-difluorophenyl)methylsulfinyl]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-[(2,6-difluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 114935213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).