2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol

C14H18F3NOS — CID 168763858

IUPAC2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol
SMILESCCNC(C)C(O)(c1ccc2c(c1)CCS2)C(F)(F)F
InChIInChI=1S/C14H18F3NOS/c1-3-18-9(2)13(19,14(15,16)17)11-4-5-12-10(8-11)6-7-20-12/h4-5,8-9,18-19H,3,6-7H2,1-2H3
InChIKeySYBQUTBKEUMKLI-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.08
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol

2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol (PubChem CID 168763858) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol
PubChem CID168763858
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol
SMILESCCNC(C)C(O)(c1ccc2c(c1)CCS2)C(F)(F)F
InChIInChI=1S/C14H18F3NOS/c1-3-18-9(2)13(19,14(15,16)17)11-4-5-12-10(8-11)6-7-20-12/h4-5,8-9,18-19H,3,6-7H2,1-2H3
InChIKeySYBQUTBKEUMKLI-UHFFFAOYSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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CID 118588919

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol (CID 168763858) is 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol is CCNC(C)C(O)(c1ccc2c(c1)CCS2)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol?
The InChIKey is SYBQUTBKEUMKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-3-18-9(2)13(19,14(15,16)17)11-4-5-12-10(8-11)6-7-20-12/h4-5,8-9,18-19H,3,6-7H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol?
2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol has a molecular weight of 305.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-5-yl)-3-(ethylamino)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 168763858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).