N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide

C11H8F3NO2S — CID 81340322

IUPACN-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide
SMILESO=C(NOCC(F)(F)F)c1csc2ccccc12
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)6-17-15-10(16)8-5-18-9-4-2-1-3-7(8)9/h1-5H,6H2,(H,15,16)
InChIKeyIRJOBZBGPNQCIK-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.12
Rot. Bonds3

About N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide

N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide (PubChem CID 81340322) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide
PubChem CID81340322
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC NameN-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide
SMILESO=C(NOCC(F)(F)F)c1csc2ccccc12
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)6-17-15-10(16)8-5-18-9-4-2-1-3-7(8)9/h1-5H,6H2,(H,15,16)
InChIKeyIRJOBZBGPNQCIK-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114308191
N-[(4-fluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 17173127
ethyl 1-benzothiophene-3-carboxylate
CID 898679
2,3-dimethyl-N-(2,2,2-trifluoroethoxy)benzamide
CID 81341000
N-(4-aminophenyl)-1-benzothiophene-3-carboxamide
CID 55012552
N-[2-(2-amino-2-oxoethoxy)ethyl]-1-benzothiophene-3-carboxamide
CID 122148632
1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea
CID 22301185
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
CID 1246729
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide (CID 81340322) is N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide is O=C(NOCC(F)(F)F)c1csc2ccccc12.
What is the InChIKey of N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide?
The InChIKey is IRJOBZBGPNQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)6-17-15-10(16)8-5-18-9-4-2-1-3-7(8)9/h1-5H,6H2,(H,15,16).
What are the key properties of N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide?
N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide has a molecular weight of 275.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 81340322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).