2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline

C11H13BrF3NS — CID 56636672

IUPAC2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
SMILESCSC(C)CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NS/c1-7(17-2)6-16-10-4-3-8(5-9(10)12)11(13,14)15/h3-5,7,16H,6H2,1-2H3
InChIKeyAMPPFGHYLDDKSL-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.63
Rot. Bonds4

About 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline

2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline (PubChem CID 56636672) has the molecular formula C11H13BrF3NS and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
PubChem CID56636672
Molecular FormulaC11H13BrF3NS
Molecular Weight328.20 g/mol
Exact Mass326.99
IUPAC Name2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
SMILESCSC(C)CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NS/c1-7(17-2)6-16-10-4-3-8(5-9(10)12)11(13,14)15/h3-5,7,16H,6H2,1-2H3
InChIKeyAMPPFGHYLDDKSL-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
2-bromo-N-(2-piperidin-1-ylpropyl)-4-(trifluoromethyl)aniline
CID 115511527
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine
CID 115512359
2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
CID 107816448
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 115511638
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline (CID 56636672) is 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline is CSC(C)CNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline?
The InChIKey is AMPPFGHYLDDKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NS/c1-7(17-2)6-16-10-4-3-8(5-9(10)12)11(13,14)15/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline?
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline has a molecular weight of 328.20 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 56636672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).