3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol

C8H9BrF3NOS — CID 103625369

IUPAC3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNCc1csc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H9BrF3NOS/c9-7-1-5(4-15-7)2-13-3-6(14)8(10,11)12/h1,4,6,13-14H,2-3H2
InChIKeyLAUBOBVWBRQLDK-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.52
Rot. Bonds4

About 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol

3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 103625369) has the molecular formula C8H9BrF3NOS and a molecular weight of 304.13 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID103625369
Molecular FormulaC8H9BrF3NOS
Molecular Weight304.13 g/mol
Exact Mass302.95
IUPAC Name3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNCc1csc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H9BrF3NOS/c9-7-1-5(4-15-7)2-13-3-6(14)8(10,11)12/h1,4,6,13-14H,2-3H2
InChIKeyLAUBOBVWBRQLDK-UHFFFAOYSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol (CID 103625369) is 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol is OC(CNCc1csc(Br)c1)C(F)(F)F.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LAUBOBVWBRQLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3NOS/c9-7-1-5(4-15-7)2-13-3-6(14)8(10,11)12/h1,4,6,13-14H,2-3H2.
What are the key properties of 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 304.13 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 103625369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).