3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline

C13H10BrF2NS — CID 54918188

IUPAC3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline
SMILESNc1ccc(CSc2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C13H10BrF2NS/c14-11-6-10(17)3-1-8(11)7-18-13-4-2-9(15)5-12(13)16/h1-6H,7,17H2
InChIKeyTYGJNHNEUZNYJS-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.60
Rot. Bonds3

About 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline

3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline (PubChem CID 54918188) has the molecular formula C13H10BrF2NS and a molecular weight of 330.20 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline
PubChem CID54918188
Molecular FormulaC13H10BrF2NS
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline
SMILESNc1ccc(CSc2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C13H10BrF2NS/c14-11-6-10(17)3-1-8(11)7-18-13-4-2-9(15)5-12(13)16/h1-6H,7,17H2
InChIKeyTYGJNHNEUZNYJS-UHFFFAOYSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.60
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-[(2,4-difluorophenyl)sulfanylmethyl]aniline?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline (CID 54918188) is 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline is Nc1ccc(CSc2ccc(F)cc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline?
The InChIKey is TYGJNHNEUZNYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NS/c14-11-6-10(17)3-1-8(11)7-18-13-4-2-9(15)5-12(13)16/h1-6H,7,17H2.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline?
3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline has a molecular weight of 330.20 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 54918188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).