2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine

C14H12BrF4NS — CID 115841034

IUPAC2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCNC(Cc1ccc(Br)s1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12BrF4NS/c1-20-12(7-9-3-5-13(15)21-9)8-2-4-11(16)10(6-8)14(17,18)19/h2-6,12,20H,7H2,1H3
InChIKeyUNRIQYSCARRAGE-UHFFFAOYSA-N
MW382.22 g/mol
LogP5.17
Rot. Bonds4

About 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine

2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine (PubChem CID 115841034) has the molecular formula C14H12BrF4NS and a molecular weight of 382.22 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
PubChem CID115841034
Molecular FormulaC14H12BrF4NS
Molecular Weight382.22 g/mol
Exact Mass380.98
IUPAC Name2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCNC(Cc1ccc(Br)s1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12BrF4NS/c1-20-12(7-9-3-5-13(15)21-9)8-2-4-11(16)10(6-8)14(17,18)19/h2-6,12,20H,7H2,1H3
InChIKeyUNRIQYSCARRAGE-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.22
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromothiophen-2-yl)-1-(3-fluoro-4-methylphenyl)-N-methylethanamine
CID 55095213
[2-(5-bromothiophen-2-yl)-1-(4-fluoro-3-methylphenyl)ethyl]hydrazine
CID 105203973
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 115847988
2-(5-bromothiophen-2-yl)-1-(3-methoxy-4-methylphenyl)-N-methylethanamine
CID 115841037
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 115814424
2-(5-bromothiophen-2-yl)-N-methyl-1-pyridin-4-ylethanamine
CID 62601106
1-(2-bromo-6-fluorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine
CID 114887025
1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine
CID 114025025
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967329
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine
CID 107288956
3-(5-bromothiophen-2-yl)-2-(4-chlorophenyl)-N-methylpropan-1-amine
CID 79441567
1-(5-bromothiophen-2-yl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
CID 103311834

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine (CID 115841034) is 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine is CNC(Cc1ccc(Br)s1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine?
The InChIKey is UNRIQYSCARRAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF4NS/c1-20-12(7-9-3-5-13(15)21-9)8-2-4-11(16)10(6-8)14(17,18)19/h2-6,12,20H,7H2,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine?
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine has a molecular weight of 382.22 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 115841034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).