2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

C14H10Br2F3NS — CID 107597318

IUPAC2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESFC(F)(F)Sc1ccc(CNc2c(Br)cccc2Br)cc1
InChIInChI=1S/C14H10Br2F3NS/c15-11-2-1-3-12(16)13(11)20-8-9-4-6-10(7-5-9)21-14(17,18)19/h1-7,20H,8H2
InChIKeyFMEMYEJGCCTIGB-UHFFFAOYSA-N
MW441.11 g/mol
LogP6.44
Rot. Bonds4

About 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (PubChem CID 107597318) has the molecular formula C14H10Br2F3NS and a molecular weight of 441.11 g/mol. Its IUPAC name is 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
PubChem CID107597318
Molecular FormulaC14H10Br2F3NS
Molecular Weight441.11 g/mol
Exact Mass438.89
IUPAC Name2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESFC(F)(F)Sc1ccc(CNc2c(Br)cccc2Br)cc1
InChIInChI=1S/C14H10Br2F3NS/c15-11-2-1-3-12(16)13(11)20-8-9-4-6-10(7-5-9)21-14(17,18)19/h1-7,20H,8H2
InChIKeyFMEMYEJGCCTIGB-UHFFFAOYSA-N
XLogP6.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.11
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 107630050
2,6-dibromo-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107596990
2,6-dibromo-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 107597110
3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
CID 106327870
2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390864
1,1-dimethyl-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hydrazine
CID 83006252
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
5-chloro-2-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 43438384
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
2,6-dibromo-N-[(3,4-dichlorophenyl)methyl]aniline
CID 107597647
2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline
CID 107596913

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The IUPAC name of 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (CID 107597318) is 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The canonical SMILES for 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is FC(F)(F)Sc1ccc(CNc2c(Br)cccc2Br)cc1.
What is the InChIKey of 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The InChIKey is FMEMYEJGCCTIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F3NS/c15-11-2-1-3-12(16)13(11)20-8-9-4-6-10(7-5-9)21-14(17,18)19/h1-7,20H,8H2.
What are the key properties of 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline has a molecular weight of 441.11 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is sourced from PubChem (CID 107597318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).