2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline

C14H11BrF3NS — CID 163301322

IUPAC2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2N)c(Br)c1
InChIInChI=1S/C14H11BrF3NS/c1-8-2-4-12(10(15)6-8)20-13-5-3-9(7-11(13)19)14(16,17)18/h2-7H,19H2,1H3
InChIKeyKXCGOUJSAVTQGK-UHFFFAOYSA-N
MW362.21 g/mol
LogP5.51
Rot. Bonds2

About 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline

2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 163301322) has the molecular formula C14H11BrF3NS and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
PubChem CID163301322
Molecular FormulaC14H11BrF3NS
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC Name2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2N)c(Br)c1
InChIInChI=1S/C14H11BrF3NS/c1-8-2-4-12(10(15)6-8)20-13-5-3-9(7-11(13)19)14(16,17)18/h2-7H,19H2,1H3
InChIKeyKXCGOUJSAVTQGK-UHFFFAOYSA-N
XLogP5.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.21
LogP ≤ 55.51
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

1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene
CID 68681740
2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
CID 68683971
2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 63538392
5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline
CID 14459223
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline
CID 62409725
2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
CID 43349635
2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
CID 10828902
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 43134935
2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline
CID 79325928

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline (CID 163301322) is 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline is Cc1ccc(Sc2ccc(C(F)(F)F)cc2N)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is KXCGOUJSAVTQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NS/c1-8-2-4-12(10(15)6-8)20-13-5-3-9(7-11(13)19)14(16,17)18/h2-7H,19H2,1H3.
What are the key properties of 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 362.21 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 163301322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).