N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

C15H15BrF3NS — CID 43787401

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NC(C)c1sccc1Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15BrF3NS/c1-9(20-10(2)14-13(16)7-8-21-14)11-3-5-12(6-4-11)15(17,18)19/h3-10,20H,1-2H3
InChIKeyRFKQULOAIXINRQ-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.94
Rot. Bonds4

About N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 43787401) has the molecular formula C15H15BrF3NS and a molecular weight of 378.26 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID43787401
Molecular FormulaC15H15BrF3NS
Molecular Weight378.26 g/mol
Exact Mass377.01
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NC(C)c1sccc1Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15BrF3NS/c1-9(20-10(2)14-13(16)7-8-21-14)11-3-5-12(6-4-11)15(17,18)19/h3-10,20H,1-2H3
InChIKeyRFKQULOAIXINRQ-UHFFFAOYSA-N
XLogP5.94
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 ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 54863047
1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 43788874
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43786855
N-(1-pyridin-4-ylethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43202288
(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81345327
3-[1-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]phenol
CID 43791633
(1S)-1-(2-bromophenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 81383637
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylpentan-2-amine
CID 43775777
N-[1-(5-methylthiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43726981
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 60792050
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]butan-1-ol
CID 43207200
2-[1-(3-bromothiophen-2-yl)ethylamino]butan-1-ol
CID 43771158

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 43787401) is N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is CC(NC(C)c1sccc1Br)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is RFKQULOAIXINRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NS/c1-9(20-10(2)14-13(16)7-8-21-14)11-3-5-12(6-4-11)15(17,18)19/h3-10,20H,1-2H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 378.26 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 43787401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).