3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline

C13H10BrF2NO2S — CID 43444072

IUPAC3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H10BrF2NO2S/c14-10-2-1-3-12(17)9(10)7-20(18,19)13-5-4-8(15)6-11(13)16/h1-6H,7,17H2
InChIKeyMFYIZFTXPCMWAV-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.28
Rot. Bonds3

About 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline

3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline (PubChem CID 43444072) has the molecular formula C13H10BrF2NO2S and a molecular weight of 362.20 g/mol. Its IUPAC name is 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline
PubChem CID43444072
Molecular FormulaC13H10BrF2NO2S
Molecular Weight362.20 g/mol
Exact Mass360.96
IUPAC Name3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H10BrF2NO2S/c14-10-2-1-3-12(17)9(10)7-20(18,19)13-5-4-8(15)6-11(13)16/h1-6H,7,17H2
InChIKeyMFYIZFTXPCMWAV-UHFFFAOYSA-N
XLogP3.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline (CID 43444072) is 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline is Nc1cccc(Br)c1CS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline?
The InChIKey is MFYIZFTXPCMWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO2S/c14-10-2-1-3-12(17)9(10)7-20(18,19)13-5-4-8(15)6-11(13)16/h1-6H,7,17H2.
What are the key properties of 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline?
3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline has a molecular weight of 362.20 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2,4-difluorophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 43444072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).