N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine

C14H13BrF3NS — CID 80536090

IUPACN-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccccc1C(F)(F)F)c1sccc1Br
InChIInChI=1S/C14H13BrF3NS/c1-2-19-12(13-11(15)7-8-20-13)9-5-3-4-6-10(9)14(16,17)18/h3-8,12,19H,2H2,1H3
InChIKeyNUZSDMINMCYUHV-UHFFFAOYSA-N
MW364.23 g/mol
LogP5.23
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine

N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 80536090) has the molecular formula C14H13BrF3NS and a molecular weight of 364.23 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID80536090
Molecular FormulaC14H13BrF3NS
Molecular Weight364.23 g/mol
Exact Mass362.99
IUPAC NameN-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccccc1C(F)(F)F)c1sccc1Br
InChIInChI=1S/C14H13BrF3NS/c1-2-19-12(13-11(15)7-8-20-13)9-5-3-4-6-10(9)14(16,17)18/h3-8,12,19H,2H2,1H3
InChIKeyNUZSDMINMCYUHV-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromothiophen-2-yl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 80535905
N-[(3-bromothiophen-2-yl)-(2-propoxyphenyl)methyl]ethanamine
CID 105035892
N-[(3-bromothiophen-2-yl)-quinoxalin-5-ylmethyl]ethanamine
CID 105172958
N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 80535170
N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine
CID 103138016
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
3-bromo-2-[bromo-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
CID 80536997
N-[3-bicyclo[3.1.0]hexanyl-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115853839
N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 106647972
N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine
CID 80535832
N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115853842
N-[pyridin-4-yl-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62802970

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine (CID 80536090) is N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine is CCNC(c1ccccc1C(F)(F)F)c1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is NUZSDMINMCYUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NS/c1-2-19-12(13-11(15)7-8-20-13)9-5-3-4-6-10(9)14(16,17)18/h3-8,12,19H,2H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 364.23 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 80536090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).