2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline

C11H13BrF3NS — CID 114042790

IUPAC2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline
SMILESCCSCCNc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NS/c1-2-17-6-5-16-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyUZWYUYGQFZZDQJ-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.63
Rot. Bonds5

About 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline

2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline (PubChem CID 114042790) has the molecular formula C11H13BrF3NS and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline
PubChem CID114042790
Molecular FormulaC11H13BrF3NS
Molecular Weight328.20 g/mol
Exact Mass326.99
IUPAC Name2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline
SMILESCCSCCNc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NS/c1-2-17-6-5-16-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyUZWYUYGQFZZDQJ-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
CID 114042779
3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
CID 114042680
2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 103850214
N-ethyl-2-methyl-5-(trifluoromethyl)aniline
CID 66480929
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54110348
3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol
CID 103702971
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 174622825
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline (CID 114042790) is 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline is CCSCCNc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline?
The InChIKey is UZWYUYGQFZZDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NS/c1-2-17-6-5-16-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline?
2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline has a molecular weight of 328.20 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 114042790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).