3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline

C15H13BrF3NS — CID 65491586

IUPAC3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
SMILESCSc1ccc(CNc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H13BrF3NS/c1-21-14-4-2-10(3-5-14)9-20-13-7-11(15(17,18)19)6-12(16)8-13/h2-8,20H,9H2,1H3
InChIKeyNYMIBXCWHNZKRD-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.80
Rot. Bonds4

About 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline

3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 65491586) has the molecular formula C15H13BrF3NS and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
PubChem CID65491586
Molecular FormulaC15H13BrF3NS
Molecular Weight376.24 g/mol
Exact Mass374.99
IUPAC Name3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
SMILESCSc1ccc(CNc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H13BrF3NS/c1-21-14-4-2-10(3-5-14)9-20-13-7-11(15(17,18)19)6-12(16)8-13/h2-8,20H,9H2,1H3
InChIKeyNYMIBXCWHNZKRD-UHFFFAOYSA-N
XLogP5.80
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 ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
CID 65489410
3-bromo-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491991
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 65491000
N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60699641
4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 63448979
3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65489813
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65491992
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-4-fluorophenol
CID 107694465
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
3-chloro-N-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 116699138
N-[(2-aminophenyl)methyl]-3-bromo-5-(trifluoromethyl)aniline
CID 66418278
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
CID 115951715

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline (CID 65491586) is 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline is CSc1ccc(CNc2cc(Br)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is NYMIBXCWHNZKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NS/c1-21-14-4-2-10(3-5-14)9-20-13-7-11(15(17,18)19)6-12(16)8-13/h2-8,20H,9H2,1H3.
What are the key properties of 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline?
3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 376.24 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65491586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).