4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide

C13H11F4NO2S — CID 103723279

IUPAC4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC(O)C(F)(F)F)sc2cccc(F)c12
InChIInChI=1S/C13H11F4NO2S/c1-6-10-7(14)3-2-4-8(10)21-11(6)12(20)18-5-9(19)13(15,16)17/h2-4,9,19H,5H2,1H3,(H,18,20)
InChIKeyISRMHEHKHYASQK-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.00
Rot. Bonds3

About 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide

4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide (PubChem CID 103723279) has the molecular formula C13H11F4NO2S and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
PubChem CID103723279
Molecular FormulaC13H11F4NO2S
Molecular Weight321.30 g/mol
Exact Mass321.04
IUPAC Name4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC(O)C(F)(F)F)sc2cccc(F)c12
InChIInChI=1S/C13H11F4NO2S/c1-6-10-7(14)3-2-4-8(10)21-11(6)12(20)18-5-9(19)13(15,16)17/h2-4,9,19H,5H2,1H3,(H,18,20)
InChIKeyISRMHEHKHYASQK-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9457233
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 120811663
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103877257
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 66004913
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103895373
4-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 40972340
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 134035410
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111485000

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide (CID 103723279) is 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCC(O)C(F)(F)F)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ISRMHEHKHYASQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO2S/c1-6-10-7(14)3-2-4-8(10)21-11(6)12(20)18-5-9(19)13(15,16)17/h2-4,9,19H,5H2,1H3,(H,18,20).
What are the key properties of 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide?
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 103723279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).