1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine

C14H12Br2F3NS — CID 107968090

IUPAC1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCNC(Cc1cccc(C(F)(F)F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2F3NS/c1-20-11(10-7-12(15)21-13(10)16)6-8-3-2-4-9(5-8)14(17,18)19/h2-5,7,11,20H,6H2,1H3
InChIKeyATENQTXLKLHPFC-UHFFFAOYSA-N
MW443.13 g/mol
LogP5.80
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine

1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 107968090) has the molecular formula C14H12Br2F3NS and a molecular weight of 443.13 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID107968090
Molecular FormulaC14H12Br2F3NS
Molecular Weight443.13 g/mol
Exact Mass440.90
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCNC(Cc1cccc(C(F)(F)F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2F3NS/c1-20-11(10-7-12(15)21-13(10)16)6-8-3-2-4-9(5-8)14(17,18)19/h2-5,7,11,20H,6H2,1H3
InChIKeyATENQTXLKLHPFC-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 ≤ 500443.13
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 43486882
N-methyl-1-(4-methyl-3-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 66273581
1-(2,5-dibromothiophen-3-yl)-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 107968162
1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 107968086
1-(2,5-dibromothiophen-3-yl)-2-(furan-3-yl)-N-methylethanamine
CID 107968943
1-(furan-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 62717333
1-(4-iodophenyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 115830875
2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine
CID 43486905
1,1,1-trifluoro-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 66468158
N-methyl-1-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 62600521
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 103405485
1-(2,5-dibromothiophen-3-yl)-N,3,3-trimethylbutan-1-amine
CID 43486942

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 107968090) is 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine is CNC(Cc1cccc(C(F)(F)F)c1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ATENQTXLKLHPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2F3NS/c1-20-11(10-7-12(15)21-13(10)16)6-8-3-2-4-9(5-8)14(17,18)19/h2-5,7,11,20H,6H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine?
1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 443.13 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 1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 107968090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).