3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline

C13H11BrFNOS — CID 61303001

IUPAC3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline
SMILESNc1ccc(CS(=O)c2ccccc2F)c(Br)c1
InChIInChI=1S/C13H11BrFNOS/c14-11-7-10(16)6-5-9(11)8-18(17)13-4-2-1-3-12(13)15/h1-7H,8,16H2
InChIKeyNDHATIRQCNBLII-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.48
Rot. Bonds3

About 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline

3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline (PubChem CID 61303001) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline
PubChem CID61303001
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline
SMILESNc1ccc(CS(=O)c2ccccc2F)c(Br)c1
InChIInChI=1S/C13H11BrFNOS/c14-11-7-10(16)6-5-9(11)8-18(17)13-4-2-1-3-12(13)15/h1-7H,8,16H2
InChIKeyNDHATIRQCNBLII-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline (CID 61303001) is 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline is Nc1ccc(CS(=O)c2ccccc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline?
The InChIKey is NDHATIRQCNBLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c14-11-7-10(16)6-5-9(11)8-18(17)13-4-2-1-3-12(13)15/h1-7H,8,16H2.
What are the key properties of 3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]aniline?
3-bromo-4-[(2-fluorophenyl)sulfinylmethyl]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-[(2-fluorophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61303001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).