4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline

C13H9F4NOS — CID 114933054

IUPAC4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)Cc2c(F)cccc2F)c(F)c1
InChIInChI=1S/C13H9F4NOS/c14-9-2-1-3-10(15)8(9)6-20(19)13-11(16)4-7(18)5-12(13)17/h1-5H,6,18H2
InChIKeyADAGSBWHOXFUFQ-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.13
Rot. Bonds3

About 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline

4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline (PubChem CID 114933054) has the molecular formula C13H9F4NOS and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
PubChem CID114933054
Molecular FormulaC13H9F4NOS
Molecular Weight303.28 g/mol
Exact Mass303.03
IUPAC Name4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)Cc2c(F)cccc2F)c(F)c1
InChIInChI=1S/C13H9F4NOS/c14-9-2-1-3-10(15)8(9)6-20(19)13-11(16)4-7(18)5-12(13)17/h1-5H,6,18H2
InChIKeyADAGSBWHOXFUFQ-UHFFFAOYSA-N
XLogP3.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.13
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-(Benzylthio)aniline
CID 80616
p-Toluidine, alpha-(phenylthio)-
CID 96784
N-(3-fluorophenyl)-1-phenylmethanesulfonamide
CID 872253
4-((4-Methylphenyl)sulfonyl)aniline
CID 363136
N-(4-fluorophenyl)-1-phenylmethanesulfonamide
CID 669259
4-(M-Tolylthio)aniline
CID 459375
4-((4-Fluorophenyl)sulfonyl)aniline
CID 572814
4-(Benzylsulfanyl)aniline
CID 5084145
4-{[4-(Trifluoromethyl)phenyl]sulfanyl}aniline
CID 22175160
4-[(4-Methylphenyl)sulfanyl]aniline
CID 459376
4-(4-Propylphenyl)sulfonylaniline
CID 460654
4-(o-Tolylsulfonyl)aniline
CID 460655

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline (CID 114933054) is 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline is Nc1cc(F)c(S(=O)Cc2c(F)cccc2F)c(F)c1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline?
The InChIKey is ADAGSBWHOXFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NOS/c14-9-2-1-3-10(15)8(9)6-20(19)13-11(16)4-7(18)5-12(13)17/h1-5H,6,18H2.
What are the key properties of 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline?
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline has a molecular weight of 303.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline is sourced from PubChem (CID 114933054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).