3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

C15H13BrF3NS — CID 107630050

IUPAC3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESCc1c(Br)cccc1NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H13BrF3NS/c1-10-13(16)3-2-4-14(10)20-9-11-5-7-12(8-6-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyYOHRPAHPDWYPGD-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.98
Rot. Bonds4

About 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (PubChem CID 107630050) has the molecular formula C15H13BrF3NS and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
PubChem CID107630050
Molecular FormulaC15H13BrF3NS
Molecular Weight376.24 g/mol
Exact Mass374.99
IUPAC Name3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESCc1c(Br)cccc1NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H13BrF3NS/c1-10-13(16)3-2-4-14(10)20-9-11-5-7-12(8-6-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyYOHRPAHPDWYPGD-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 107597318
3-bromo-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107633546
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 107630152
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline
CID 107629796
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 29267048
2-methoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyridin-3-amine
CID 43721790
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
5-chloro-2-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 43438384
3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
CID 106327870

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (CID 107630050) is 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is Cc1c(Br)cccc1NCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The InChIKey is YOHRPAHPDWYPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NS/c1-10-13(16)3-2-4-14(10)20-9-11-5-7-12(8-6-11)21-15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline has a molecular weight of 376.24 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is sourced from PubChem (CID 107630050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).