3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine

C14H17F4NS — CID 168763837

IUPAC3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine
SMILESCCNC(C)C(F)(c1ccc2c(c1)SCC2)C(F)(F)F
InChIInChI=1S/C14H17F4NS/c1-3-19-9(2)13(15,14(16,17)18)11-5-4-10-6-7-20-12(10)8-11/h4-5,8-9,19H,3,6-7H2,1-2H3
InChIKeyBCXIVLASWJBCLW-UHFFFAOYSA-N
MW307.36 g/mol
LogP4.06
Rot. Bonds4

About 3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine

3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine (PubChem CID 168763837) has the molecular formula C14H17F4NS and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine
PubChem CID168763837
Molecular FormulaC14H17F4NS
Molecular Weight307.36 g/mol
Exact Mass307.10
IUPAC Name3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine
SMILESCCNC(C)C(F)(c1ccc2c(c1)SCC2)C(F)(F)F
InChIInChI=1S/C14H17F4NS/c1-3-19-9(2)13(15,14(16,17)18)11-5-4-10-6-7-20-12(10)8-11/h4-5,8-9,19H,3,6-7H2,1-2H3
InChIKeyBCXIVLASWJBCLW-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 54.06
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-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine (CID 168763837) is 3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine is CCNC(C)C(F)(c1ccc2c(c1)SCC2)C(F)(F)F.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine?
The InChIKey is BCXIVLASWJBCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NS/c1-3-19-9(2)13(15,14(16,17)18)11-5-4-10-6-7-20-12(10)8-11/h4-5,8-9,19H,3,6-7H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine?
3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine has a molecular weight of 307.36 g/mol, XLogP of 4.06, 4 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-6-yl)-N-ethyl-3,4,4,4-tetrafluorobutan-2-amine is sourced from PubChem (CID 168763837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).