2-[bromo(difluoro)methyl]sulfanylaniline

C7H6BrF2NS — CID 138968021

IUPAC2-[bromo(difluoro)methyl]sulfanylaniline
SMILESNc1ccccc1SC(F)(F)Br
InChIInChI=1S/C7H6BrF2NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
InChIKeyYHEDUGLXXKTDKJ-UHFFFAOYSA-N
MW254.10 g/mol
LogP3.31
Rot. Bonds2

About 2-[bromo(difluoro)methyl]sulfanylaniline

2-[bromo(difluoro)methyl]sulfanylaniline (PubChem CID 138968021) has the molecular formula C7H6BrF2NS and a molecular weight of 254.10 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]sulfanylaniline.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]sulfanylaniline
PubChem CID138968021
Molecular FormulaC7H6BrF2NS
Molecular Weight254.10 g/mol
Exact Mass252.94
IUPAC Name2-[bromo(difluoro)methyl]sulfanylaniline
SMILESNc1ccccc1SC(F)(F)Br
InChIInChI=1S/C7H6BrF2NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
InChIKeyYHEDUGLXXKTDKJ-UHFFFAOYSA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Aminothiophenol
CID 8713
4-((Trifluoromethyl)thio)aniline
CID 123054
2-(Phenylthio)aniline
CID 365393
[(4-Aminophenyl)sulfanyl]formonitrile
CID 76336
2-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
2-Difluoromethanesulfonylaniline
CID 710593
2-Amino-5-fluorobenzene-1-thiol
CID 320547
3-((Trifluoromethyl)thio)aniline
CID 2735939
4-((Difluoromethyl)sulfanyl)aniline
CID 3689135
4-((Trifluoromethyl)sulfinyl)aniline
CID 2354794
2,2'-Diaminodiphenylsulfide
CID 612177

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(difluoro)methyl]sulfanylaniline?
The IUPAC name of 2-[bromo(difluoro)methyl]sulfanylaniline (CID 138968021) is 2-[bromo(difluoro)methyl]sulfanylaniline.
What is the SMILES notation for 2-[bromo(difluoro)methyl]sulfanylaniline?
The canonical SMILES for 2-[bromo(difluoro)methyl]sulfanylaniline is Nc1ccccc1SC(F)(F)Br.
What is the InChIKey of 2-[bromo(difluoro)methyl]sulfanylaniline?
The InChIKey is YHEDUGLXXKTDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2.
What are the key properties of 2-[bromo(difluoro)methyl]sulfanylaniline?
2-[bromo(difluoro)methyl]sulfanylaniline has a molecular weight of 254.10 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]sulfanylaniline is sourced from PubChem (CID 138968021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).