2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane

C12H14F3NOS — CID 166462059

IUPAC2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane
SMILESC.CC(O)(c1sc2ccccc2c1N)C(F)(F)F
InChIInChI=1S/C11H10F3NOS.CH4/c1-10(16,11(12,13)14)9-8(15)6-4-2-3-5-7(6)17-9;/h2-5,16H,15H2,1H3;1H4
InChIKeyZCWLBEXVESBZDL-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.89
Rot. Bonds1

About 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane

2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane (PubChem CID 166462059) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane.

Molecular Properties

Compound Name2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane
PubChem CID166462059
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane
SMILESC.CC(O)(c1sc2ccccc2c1N)C(F)(F)F
InChIInChI=1S/C11H10F3NOS.CH4/c1-10(16,11(12,13)14)9-8(15)6-4-2-3-5-7(6)17-9;/h2-5,16H,15H2,1H3;1H4
InChIKeyZCWLBEXVESBZDL-UHFFFAOYSA-N
XLogP3.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane?
The IUPAC name of 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane (CID 166462059) is 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane.
What is the SMILES notation for 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane?
The canonical SMILES for 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane is C.CC(O)(c1sc2ccccc2c1N)C(F)(F)F.
What is the InChIKey of 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane?
The InChIKey is ZCWLBEXVESBZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NOS.CH4/c1-10(16,11(12,13)14)9-8(15)6-4-2-3-5-7(6)17-9;/h2-5,16H,15H2,1H3;1H4.
What are the key properties of 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane?
2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane has a molecular weight of 277.31 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1-benzothiophen-2-yl)-1,1,1-trifluoropropan-2-ol;methane is sourced from PubChem (CID 166462059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).