2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol

C12H18BrF3N2OS — CID 107478723

IUPAC2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCCC(N)C(c1cc(Br)cs1)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H18BrF3N2OS/c1-2-9(17)11(10-5-8(13)6-20-10)18(3-4-19)7-12(14,15)16/h5-6,9,11,19H,2-4,7,17H2,1H3
InChIKeyJYQZKNJMXJTCQI-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.15
Rot. Bonds7

About 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol

2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107478723) has the molecular formula C12H18BrF3N2OS and a molecular weight of 375.25 g/mol. Its IUPAC name is 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107478723
Molecular FormulaC12H18BrF3N2OS
Molecular Weight375.25 g/mol
Exact Mass374.03
IUPAC Name2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCCC(N)C(c1cc(Br)cs1)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H18BrF3N2OS/c1-2-9(17)11(10-5-8(13)6-20-10)18(3-4-19)7-12(14,15)16/h5-6,9,11,19H,2-4,7,17H2,1H3
InChIKeyJYQZKNJMXJTCQI-UHFFFAOYSA-N
XLogP3.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol (CID 107478723) is 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol is CCC(N)C(c1cc(Br)cs1)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is JYQZKNJMXJTCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF3N2OS/c1-2-9(17)11(10-5-8(13)6-20-10)18(3-4-19)7-12(14,15)16/h5-6,9,11,19H,2-4,7,17H2,1H3.
What are the key properties of 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol?
2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 375.25 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(4-bromothiophen-2-yl)butyl]-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107478723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).