N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C12H13F2NO2S — CID 104857690

IUPACN-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC(F)(F)CO)C1CSc2ccccc21
InChIInChI=1S/C12H13F2NO2S/c13-12(14,7-16)6-15-11(17)9-5-18-10-4-2-1-3-8(9)10/h1-4,9,16H,5-7H2,(H,15,17)
InChIKeySYHFIGOOUQVGJR-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.62
Rot. Bonds4

About N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 104857690) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID104857690
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC(F)(F)CO)C1CSc2ccccc21
InChIInChI=1S/C12H13F2NO2S/c13-12(14,7-16)6-15-11(17)9-5-18-10-4-2-1-3-8(9)10/h1-4,9,16H,5-7H2,(H,15,17)
InChIKeySYHFIGOOUQVGJR-UHFFFAOYSA-N
XLogP1.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 104857690) is N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCC(F)(F)CO)C1CSc2ccccc21.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is SYHFIGOOUQVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-12(14,7-16)6-15-11(17)9-5-18-10-4-2-1-3-8(9)10/h1-4,9,16H,5-7H2,(H,15,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 273.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 104857690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).