2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol

C9H12BrF2NOS — CID 103581492

IUPAC2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol
SMILESOCCN(Cc1cc(Br)cs1)CC(F)F
InChIInChI=1S/C9H12BrF2NOS/c10-7-3-8(15-6-7)4-13(1-2-14)5-9(11)12/h3,6,9,14H,1-2,4-5H2
InChIKeyREKDCUXAETZRPA-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.57
Rot. Bonds6

About 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol

2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol (PubChem CID 103581492) has the molecular formula C9H12BrF2NOS and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol
PubChem CID103581492
Molecular FormulaC9H12BrF2NOS
Molecular Weight300.17 g/mol
Exact Mass298.98
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol
SMILESOCCN(Cc1cc(Br)cs1)CC(F)F
InChIInChI=1S/C9H12BrF2NOS/c10-7-3-8(15-6-7)4-13(1-2-14)5-9(11)12/h3,6,9,14H,1-2,4-5H2
InChIKeyREKDCUXAETZRPA-UHFFFAOYSA-N
XLogP2.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.57
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
4-[(4-Bromothien-2-YL)methyl]morpholine
CID 783497
2-(((4-Bromothiophen-2-yl)methyl)amino)ethan-1-ol hydrochloride
CID 86768069
1-[(4-Bromothiophen-2-yl)methyl]piperidin-4-ol
CID 677199
2-[4-[(5-Bromothiophen-2-yl)methyl]piperazin-1-yl]ethanol
CID 742476
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-[(4-bromothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
CID 55207734

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol (CID 103581492) is 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol is OCCN(Cc1cc(Br)cs1)CC(F)F.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is REKDCUXAETZRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2NOS/c10-7-3-8(15-6-7)4-13(1-2-14)5-9(11)12/h3,6,9,14H,1-2,4-5H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol?
2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 300.17 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 103581492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).