5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline

C13H10BrClFNOS — CID 112655098

IUPAC5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
SMILESNc1cc(Br)ccc1S(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H10BrClFNOS/c14-9-4-5-12(11(17)6-9)19(18)7-8-2-1-3-10(16)13(8)15/h1-6H,7,17H2
InChIKeyJHSOHEAQEPSSGO-UHFFFAOYSA-N
MW362.65 g/mol
LogP4.13
Rot. Bonds3

About 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline

5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline (PubChem CID 112655098) has the molecular formula C13H10BrClFNOS and a molecular weight of 362.65 g/mol. Its IUPAC name is 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
PubChem CID112655098
Molecular FormulaC13H10BrClFNOS
Molecular Weight362.65 g/mol
Exact Mass360.93
IUPAC Name5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
SMILESNc1cc(Br)ccc1S(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H10BrClFNOS/c14-9-4-5-12(11(17)6-9)19(18)7-8-2-1-3-10(16)13(8)15/h1-6H,7,17H2
InChIKeyJHSOHEAQEPSSGO-UHFFFAOYSA-N
XLogP4.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
5-bromo-2-[(2-chloro-4-fluorophenyl)methylsulfinyl]aniline
CID 81185186
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986
5-bromo-2-[(4-bromo-2-nitrophenyl)methylsulfinyl]aniline
CID 114382834
5-bromo-2-[(4-chlorophenyl)sulfinylmethyl]aniline
CID 114382351

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline (CID 112655098) is 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline is Nc1cc(Br)ccc1S(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The InChIKey is JHSOHEAQEPSSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNOS/c14-9-4-5-12(11(17)6-9)19(18)7-8-2-1-3-10(16)13(8)15/h1-6H,7,17H2.
What are the key properties of 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline?
5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline has a molecular weight of 362.65 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 112655098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).