4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline

C13H11BrFNO2S — CID 81187894

IUPAC4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)(=O)Cc2cccc(Br)c2)cc1F
InChIInChI=1S/C13H11BrFNO2S/c14-10-3-1-2-9(6-10)8-19(17,18)11-4-5-13(16)12(15)7-11/h1-7H,8,16H2
InChIKeyHXWVVYNUJUSXBG-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.14
Rot. Bonds3

About 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline

4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline (PubChem CID 81187894) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline
PubChem CID81187894
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)(=O)Cc2cccc(Br)c2)cc1F
InChIInChI=1S/C13H11BrFNO2S/c14-10-3-1-2-9(6-10)8-19(17,18)11-4-5-13(16)12(15)7-11/h1-7H,8,16H2
InChIKeyHXWVVYNUJUSXBG-UHFFFAOYSA-N
XLogP3.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.14
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

4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187314
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
CID 55119579
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
CID 81207392
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
4-benzylsulfonyl-2-methylaniline
CID 81182009
4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
CID 81190766
5-[(3-bromophenyl)methylsulfonyl]-1,3-dihydroindol-2-one
CID 18179929

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline?
The IUPAC name of 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline (CID 81187894) is 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline?
The canonical SMILES for 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline is Nc1ccc(S(=O)(=O)Cc2cccc(Br)c2)cc1F.
What is the InChIKey of 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline?
The InChIKey is HXWVVYNUJUSXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c14-10-3-1-2-9(6-10)8-19(17,18)11-4-5-13(16)12(15)7-11/h1-7H,8,16H2.
What are the key properties of 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline?
4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline has a molecular weight of 344.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline is sourced from PubChem (CID 81187894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).