3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline

C13H11BrFNOS — CID 82834101

IUPAC3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C13H11BrFNOS/c14-12-7-11(16)5-6-13(12)18(17)8-9-1-3-10(15)4-2-9/h1-7H,8,16H2
InChIKeyRLXKCYKSBOUKBV-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.48
Rot. Bonds3

About 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline

3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline (PubChem CID 82834101) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
PubChem CID82834101
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C13H11BrFNOS/c14-12-7-11(16)5-6-13(12)18(17)8-9-1-3-10(15)4-2-9/h1-7H,8,16H2
InChIKeyRLXKCYKSBOUKBV-UHFFFAOYSA-N
XLogP3.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.48
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

3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
CID 82841129
2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909649
3-bromo-4-(thiophen-2-ylmethylsulfinyl)aniline
CID 82841394
3-bromo-4-[(2,5-difluorophenyl)sulfinylmethyl]aniline
CID 61289437
3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide
CID 82834295
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81186273
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
2-bromo-5-[(4-fluorophenyl)sulfinylmethyl]aniline
CID 113335459
3-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]aniline
CID 81184643
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
3-bromo-4-(3-methylbutylsulfinyl)aniline
CID 82834011

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline (CID 82834101) is 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline is Nc1ccc(S(=O)Cc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline?
The InChIKey is RLXKCYKSBOUKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c14-12-7-11(16)5-6-13(12)18(17)8-9-1-3-10(15)4-2-9/h1-7H,8,16H2.
What are the key properties of 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline?
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline has a molecular weight of 328.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 82834101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).