2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol

C12H19BrF2N2OS — CID 107478670

IUPAC2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol
SMILESCCC(N)C(c1ccc(Br)s1)N(CCO)CC(F)F
InChIInChI=1S/C12H19BrF2N2OS/c1-2-8(16)12(9-3-4-10(13)19-9)17(5-6-18)7-11(14)15/h3-4,8,11-12,18H,2,5-7,16H2,1H3
InChIKeyDVOHPBQHGGUCDM-UHFFFAOYSA-N
MW357.26 g/mol
LogP2.85
Rot. Bonds8

About 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol

2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol (PubChem CID 107478670) has the molecular formula C12H19BrF2N2OS and a molecular weight of 357.26 g/mol. Its IUPAC name is 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol
PubChem CID107478670
Molecular FormulaC12H19BrF2N2OS
Molecular Weight357.26 g/mol
Exact Mass356.04
IUPAC Name2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol
SMILESCCC(N)C(c1ccc(Br)s1)N(CCO)CC(F)F
InChIInChI=1S/C12H19BrF2N2OS/c1-2-8(16)12(9-3-4-10(13)19-9)17(5-6-18)7-11(14)15/h3-4,8,11-12,18H,2,5-7,16H2,1H3
InChIKeyDVOHPBQHGGUCDM-UHFFFAOYSA-N
XLogP2.85
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 52.85
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-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol (CID 107478670) is 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol is CCC(N)C(c1ccc(Br)s1)N(CCO)CC(F)F.
What is the InChIKey of 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is DVOHPBQHGGUCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF2N2OS/c1-2-8(16)12(9-3-4-10(13)19-9)17(5-6-18)7-11(14)15/h3-4,8,11-12,18H,2,5-7,16H2,1H3.
What are the key properties of 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol?
2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 357.26 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(5-bromothiophen-2-yl)butyl]-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 107478670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).