3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline

C13H10BrF2NO2S — CID 81183627

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)(=O)Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H10BrF2NO2S/c14-9-2-1-8(13(16)3-9)7-20(18,19)12-5-10(15)4-11(17)6-12/h1-6H,7,17H2
InChIKeyMTVAAPZTLMAVBQ-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.28
Rot. Bonds3

About 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline

3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline (PubChem CID 81183627) has the molecular formula C13H10BrF2NO2S and a molecular weight of 362.20 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline
PubChem CID81183627
Molecular FormulaC13H10BrF2NO2S
Molecular Weight362.20 g/mol
Exact Mass360.96
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)(=O)Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H10BrF2NO2S/c14-9-2-1-8(13(16)3-9)7-20(18,19)12-5-10(15)4-11(17)6-12/h1-6H,7,17H2
InChIKeyMTVAAPZTLMAVBQ-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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Related Compounds

4-bromo-1-[(4-chlorophenyl)sulfonylmethyl]-2-fluorobenzene
CID 604533
3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline
CID 81191731
3-amino-N-(5-bromo-2-fluorophenyl)-5-fluorobenzenesulfonamide
CID 63322305
[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
CID 64696775
3-amino-N-(4-bromo-2-chlorophenyl)-5-fluorobenzenesulfonamide
CID 63321999
4-bromo-1-(difluoromethylsulfonylmethyl)-2-fluorobenzene
CID 136560911
2,4-difluoro-1-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 64717962
3-fluoro-5-(pyridin-2-ylmethylsulfonyl)aniline
CID 81183876
4-bromo-2-chloro-1-[(3-fluorophenyl)sulfonylmethyl]benzene
CID 115684180
2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
CID 55119579
3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline
CID 112749685
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline (CID 81183627) is 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline is Nc1cc(F)cc(S(=O)(=O)Cc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline?
The InChIKey is MTVAAPZTLMAVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO2S/c14-9-2-1-8(13(16)3-9)7-20(18,19)12-5-10(15)4-11(17)6-12/h1-6H,7,17H2.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline?
3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline 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-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline is sourced from PubChem (CID 81183627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).