3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol

C13H14F3NOS — CID 81147632

IUPAC3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol
SMILESCCC(N)C(O)(c1cccc2ccsc12)C(F)(F)F
InChIInChI=1S/C13H14F3NOS/c1-2-10(17)12(18,13(14,15)16)9-5-3-4-8-6-7-19-11(8)9/h3-7,10,18H,2,17H2,1H3
InChIKeySJUDYGTUJFURDM-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.39
Rot. Bonds3

About 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol

3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol (PubChem CID 81147632) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol.

Molecular Properties

Compound Name3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol
PubChem CID81147632
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol
SMILESCCC(N)C(O)(c1cccc2ccsc12)C(F)(F)F
InChIInChI=1S/C13H14F3NOS/c1-2-10(17)12(18,13(14,15)16)9-5-3-4-8-6-7-19-11(8)9/h3-7,10,18H,2,17H2,1H3
InChIKeySJUDYGTUJFURDM-UHFFFAOYSA-N
XLogP3.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol?
The IUPAC name of 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol (CID 81147632) is 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol.
What is the SMILES notation for 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol?
The canonical SMILES for 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol is CCC(N)C(O)(c1cccc2ccsc12)C(F)(F)F.
What is the InChIKey of 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol?
The InChIKey is SJUDYGTUJFURDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-2-10(17)12(18,13(14,15)16)9-5-3-4-8-6-7-19-11(8)9/h3-7,10,18H,2,17H2,1H3.
What are the key properties of 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol?
3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol has a molecular weight of 289.32 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-benzothiophen-7-yl)-1,1,1-trifluoropentan-2-ol is sourced from PubChem (CID 81147632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).