2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol

C9H11BrF3NOS — CID 103865009

IUPAC2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESOCCN(Cc1sccc1Br)CC(F)(F)F
InChIInChI=1S/C9H11BrF3NOS/c10-7-1-4-16-8(7)5-14(2-3-15)6-9(11,12)13/h1,4,15H,2-3,5-6H2
InChIKeyQCZSXGJUOHBLJS-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.87
Rot. Bonds5

About 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol

2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 103865009) has the molecular formula C9H11BrF3NOS and a molecular weight of 318.16 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID103865009
Molecular FormulaC9H11BrF3NOS
Molecular Weight318.16 g/mol
Exact Mass316.97
IUPAC Name2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESOCCN(Cc1sccc1Br)CC(F)(F)F
InChIInChI=1S/C9H11BrF3NOS/c10-7-1-4-16-8(7)5-14(2-3-15)6-9(11,12)13/h1,4,15H,2-3,5-6H2
InChIKeyQCZSXGJUOHBLJS-UHFFFAOYSA-N
XLogP2.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-Bromothiophen-2-yl)methyl]piperazin-1-yl]ethanol
CID 2843088
2-(((4-Bromothiophen-2-yl)methyl)amino)ethan-1-ol hydrochloride
CID 86768069
1-[(4-Bromothiophen-2-yl)methyl]piperidin-4-ol
CID 677199
1,1,1-Trifluoro-3-[(2-thienylmethyl)(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-propanol
CID 3807269
(2R)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
CID 25632628
2-{[(4-Bromothiophen-2-yl)methyl]amino}ethanol
CID 28833046
(2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
CID 40562154
(2R)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
CID 40562157
N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 55092916
N-[(3-bromothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 55208482
3-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55240516
2-[(3-Bromothiophen-2-yl)methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]ethanol
CID 60302176

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol (CID 103865009) is 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol is OCCN(Cc1sccc1Br)CC(F)(F)F.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is QCZSXGJUOHBLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3NOS/c10-7-1-4-16-8(7)5-14(2-3-15)6-9(11,12)13/h1,4,15H,2-3,5-6H2.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol?
2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 318.16 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 103865009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).