3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline

C13H11BrFNS — CID 43349829

IUPAC3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline
SMILESNc1cccc(Br)c1CSc1ccccc1F
InChIInChI=1S/C13H11BrFNS/c14-10-4-3-6-12(16)9(10)8-17-13-7-2-1-5-11(13)15/h1-7H,8,16H2
InChIKeyICDFSFQIECGBAF-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.46
Rot. Bonds3

About 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline

3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline (PubChem CID 43349829) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline
PubChem CID43349829
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline
SMILESNc1cccc(Br)c1CSc1ccccc1F
InChIInChI=1S/C13H11BrFNS/c14-10-4-3-6-12(16)9(10)8-17-13-7-2-1-5-11(13)15/h1-7H,8,16H2
InChIKeyICDFSFQIECGBAF-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.46
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-2-[(2-fluorophenyl)sulfanylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline (CID 43349829) is 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline is Nc1cccc(Br)c1CSc1ccccc1F.
What is the InChIKey of 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline?
The InChIKey is ICDFSFQIECGBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNS/c14-10-4-3-6-12(16)9(10)8-17-13-7-2-1-5-11(13)15/h1-7H,8,16H2.
What are the key properties of 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline?
3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline has a molecular weight of 312.21 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-fluorophenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 43349829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).