[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine

C13H14F3NOS — CID 66274453

IUPAC[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESCC(OCc1c(CN)sc2ccccc12)C(F)(F)F
InChIInChI=1S/C13H14F3NOS/c1-8(13(14,15)16)18-7-10-9-4-2-3-5-11(9)19-12(10)6-17/h2-5,8H,6-7,17H2,1H3
InChIKeyBZGJXJZWTRKNCQ-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.83
Rot. Bonds4

About [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine

[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 66274453) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
PubChem CID66274453
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESCC(OCc1c(CN)sc2ccccc12)C(F)(F)F
InChIInChI=1S/C13H14F3NOS/c1-8(13(14,15)16)18-7-10-9-4-2-3-5-11(9)19-12(10)6-17/h2-5,8H,6-7,17H2,1H3
InChIKeyBZGJXJZWTRKNCQ-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine (CID 66274453) is [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine is CC(OCc1c(CN)sc2ccccc12)C(F)(F)F.
What is the InChIKey of [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine?
The InChIKey is BZGJXJZWTRKNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-8(13(14,15)16)18-7-10-9-4-2-3-5-11(9)19-12(10)6-17/h2-5,8H,6-7,17H2,1H3.
What are the key properties of [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine?
[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 289.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 66274453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).