4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline

C12H9BrF2N2OS — CID 104808603

IUPAC4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)Cc2ccc(Br)cn2)c(F)c1
InChIInChI=1S/C12H9BrF2N2OS/c13-7-1-2-9(17-5-7)6-19(18)12-10(14)3-8(16)4-11(12)15/h1-5H,6,16H2
InChIKeyIMUAFIPZOQPPDF-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.01
Rot. Bonds3

About 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline

4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline (PubChem CID 104808603) has the molecular formula C12H9BrF2N2OS and a molecular weight of 347.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline
PubChem CID104808603
Molecular FormulaC12H9BrF2N2OS
Molecular Weight347.18 g/mol
Exact Mass345.96
IUPAC Name4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)Cc2ccc(Br)cn2)c(F)c1
InChIInChI=1S/C12H9BrF2N2OS/c13-7-1-2-9(17-5-7)6-19(18)12-10(14)3-8(16)4-11(12)15/h1-5H,6,16H2
InChIKeyIMUAFIPZOQPPDF-UHFFFAOYSA-N
XLogP3.01
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.01
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

2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline
CID 104814029
4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline
CID 104814024
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 64772814
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline
CID 61369616
4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 102619654
4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline
CID 61369438
4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline
CID 55040342
3-[(5-bromo-2-pyridinyl)methylsulfinyl]-2-methylpropan-1-amine
CID 104814115
2-[(5-bromo-2-pyridinyl)methylsulfinyl]propanoic acid
CID 104808171
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline (CID 104808603) is 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline is Nc1cc(F)c(S(=O)Cc2ccc(Br)cn2)c(F)c1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline?
The InChIKey is IMUAFIPZOQPPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2OS/c13-7-1-2-9(17-5-7)6-19(18)12-10(14)3-8(16)4-11(12)15/h1-5H,6,16H2.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline?
4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline has a molecular weight of 347.18 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline is sourced from PubChem (CID 104808603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).