4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline

C13H9BrF3NS — CID 21434128

IUPAC4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline
SMILESNc1ccc(Sc2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C13H9BrF3NS/c14-8-1-3-9(4-2-8)19-10-5-6-12(18)11(7-10)13(15,16)17/h1-7H,18H2
InChIKeyAIBOLWPLNCNQGW-UHFFFAOYSA-N
MW348.19 g/mol
LogP5.20
Rot. Bonds2

About 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline

4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline (PubChem CID 21434128) has the molecular formula C13H9BrF3NS and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline
PubChem CID21434128
Molecular FormulaC13H9BrF3NS
Molecular Weight348.19 g/mol
Exact Mass346.96
IUPAC Name4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline
SMILESNc1ccc(Sc2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C13H9BrF3NS/c14-8-1-3-9(4-2-8)19-10-5-6-12(18)11(7-10)13(15,16)17/h1-7H,18H2
InChIKeyAIBOLWPLNCNQGW-UHFFFAOYSA-N
XLogP5.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.19
LogP ≤ 55.20
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

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
CID 62304620
4-propan-2-ylsulfanyl-2-(trifluoromethyl)aniline
CID 20531429
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
4-(4-bromophenyl)sulfanyl-2-ethylaniline
CID 91877338
4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)aniline
CID 61296725
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 79327378
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
N-[4-amino-3-(trifluoromethyl)phenyl]-4-bromobenzamide
CID 16771044
1-(4-bromophenyl)sulfanyl-4-methoxy-2-(trifluoromethyl)benzene
CID 91877399
4-methyl-2-(trifluoromethyl)aniline
CID 2737710
1-(4-bromophenyl)sulfanyl-3,5-difluorobenzene
CID 86694942

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline (CID 21434128) is 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline is Nc1ccc(Sc2ccc(Br)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is AIBOLWPLNCNQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NS/c14-8-1-3-9(4-2-8)19-10-5-6-12(18)11(7-10)13(15,16)17/h1-7H,18H2.
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline?
4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline has a molecular weight of 348.19 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 21434128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).