N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine

C15H15BrF3NS — CID 102832268

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1C(F)(F)F)c1ccsc1C
InChIInChI=1S/C15H15BrF3NS/c1-3-20-14(11-6-7-21-9(11)2)12-5-4-10(16)8-13(12)15(17,18)19/h4-8,14,20H,3H2,1-2H3
InChIKeyWGXYMVXXESHLOB-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.54
Rot. Bonds4

About N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine

N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine (PubChem CID 102832268) has the molecular formula C15H15BrF3NS and a molecular weight of 378.26 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine
PubChem CID102832268
Molecular FormulaC15H15BrF3NS
Molecular Weight378.26 g/mol
Exact Mass377.01
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1C(F)(F)F)c1ccsc1C
InChIInChI=1S/C15H15BrF3NS/c1-3-20-14(11-6-7-21-9(11)2)12-5-4-10(16)8-13(12)15(17,18)19/h4-8,14,20H,3H2,1-2H3
InChIKeyWGXYMVXXESHLOB-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107332730
N-[(2-methylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102840771
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103130800
N-[(4-bromo-3-fluorophenyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841300
N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 102841738
N-[(2,5-dimethylfuran-3-yl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102842041
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine
CID 79190197
N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102834065
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80536090
N-[(2-chloro-3-methylphenyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102842157

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine (CID 102832268) is N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(Br)cc1C(F)(F)F)c1ccsc1C.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine?
The InChIKey is WGXYMVXXESHLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NS/c1-3-20-14(11-6-7-21-9(11)2)12-5-4-10(16)8-13(12)15(17,18)19/h4-8,14,20H,3H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine?
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine has a molecular weight of 378.26 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 102832268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).