2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline

C14H13BrFNO2S — CID 81207464

IUPAC2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C14H13BrFNO2S/c1-19-11-3-5-13(17)14(7-11)20(18)8-9-6-10(15)2-4-12(9)16/h2-7H,8,17H2,1H3
InChIKeyAQDIDXJQBPJWGP-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.49
Rot. Bonds4

About 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline

2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline (PubChem CID 81207464) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
PubChem CID81207464
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C14H13BrFNO2S/c1-19-11-3-5-13(17)14(7-11)20(18)8-9-6-10(15)2-4-12(9)16/h2-7H,8,17H2,1H3
InChIKeyAQDIDXJQBPJWGP-UHFFFAOYSA-N
XLogP3.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.49
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-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 81182959
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
CID 81207794
2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
CID 81201014
2-(3-fluoropropylsulfinyl)-4-methoxyaniline
CID 81207384
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline (CID 81207464) is 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline is COc1ccc(N)c(S(=O)Cc2cc(Br)ccc2F)c1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline?
The InChIKey is AQDIDXJQBPJWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-19-11-3-5-13(17)14(7-11)20(18)8-9-6-10(15)2-4-12(9)16/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline?
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline has a molecular weight of 358.23 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline is sourced from PubChem (CID 81207464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).