3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine

C13H15F4NS — CID 168763853

IUPAC3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine
SMILESCNC(C)C(F)(c1ccc2c(c1)CCS2)C(F)(F)F
InChIInChI=1S/C13H15F4NS/c1-8(18-2)12(14,13(15,16)17)10-3-4-11-9(7-10)5-6-19-11/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyYHPABNXKOQSWMK-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.67
Rot. Bonds3

About 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine

3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine (PubChem CID 168763853) has the molecular formula C13H15F4NS and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine
PubChem CID168763853
Molecular FormulaC13H15F4NS
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine
SMILESCNC(C)C(F)(c1ccc2c(c1)CCS2)C(F)(F)F
InChIInChI=1S/C13H15F4NS/c1-8(18-2)12(14,13(15,16)17)10-3-4-11-9(7-10)5-6-19-11/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyYHPABNXKOQSWMK-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine (CID 168763853) is 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine is CNC(C)C(F)(c1ccc2c(c1)CCS2)C(F)(F)F.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine?
The InChIKey is YHPABNXKOQSWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NS/c1-8(18-2)12(14,13(15,16)17)10-3-4-11-9(7-10)5-6-19-11/h3-4,7-8,18H,5-6H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine?
3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine has a molecular weight of 293.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-5-yl)-3,4,4,4-tetrafluoro-N-methylbutan-2-amine is sourced from PubChem (CID 168763853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).