2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline

C13H10F3NO2S — CID 105411581

IUPAC2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H10F3NO2S/c14-9-1-2-13(12(17)6-9)20(18,19)7-8-3-10(15)5-11(16)4-8/h1-6H,7,17H2
InChIKeyPBGYRXXRYIWDAR-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.66
Rot. Bonds3

About 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline

2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline (PubChem CID 105411581) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
PubChem CID105411581
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H10F3NO2S/c14-9-1-2-13(12(17)6-9)20(18,19)7-8-3-10(15)5-11(16)4-8/h1-6H,7,17H2
InChIKeyPBGYRXXRYIWDAR-UHFFFAOYSA-N
XLogP2.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 2-(phenylsulfonyl)-
CID 77956
Perfluidone
CID 37869
2-(Benzylthio)aniline
CID 80616
N-(3-fluorophenyl)-1-phenylmethanesulfonamide
CID 872253
4-fluoro-N-(2-methylphenyl)benzenesulfonamide
CID 668798
Benzenamine, 2-((4-methylphenyl)thio)-
CID 140075
4-((4-Methylphenyl)sulfonyl)aniline
CID 363136
(E)-N-(4-Fluorophenyl)-2-Phenylethenesulfonamide
CID 730266
p-Toluenesulfonanilide, 4'-fluoro-
CID 853960
3-(benzylsulfanyl)-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 1490936
Benzenamine, 2,2'-sulfonylbis-
CID 148620
N-(4-fluorophenyl)-1-phenylmethanesulfonamide
CID 669259

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline (CID 105411581) is 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline is Nc1cc(F)ccc1S(=O)(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline?
The InChIKey is PBGYRXXRYIWDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-9-1-2-13(12(17)6-9)20(18,19)7-8-3-10(15)5-11(16)4-8/h1-6H,7,17H2.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline?
2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline has a molecular weight of 301.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline is sourced from PubChem (CID 105411581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).