N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C12H12F3NO2S — CID 55009477

IUPACN-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C12H12F3NO2S/c1-2-16(8-12(13,14)15)11(18)10-6-5-9(19-10)4-3-7-17/h5-6,17H,2,7-8H2,1H3
InChIKeyRGOAIHWAIZJZOI-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.12
Rot. Bonds3

About N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 55009477) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID55009477
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC NameN-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C12H12F3NO2S/c1-2-16(8-12(13,14)15)11(18)10-6-5-9(19-10)4-3-7-17/h5-6,17H,2,7-8H2,1H3
InChIKeyRGOAIHWAIZJZOI-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 45840376
5-methyl-N,N-di(prop-2-en-1-yl)thiophene-2-carboxamide
CID 1245577
N-ethyl-5-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 53560979
N-[(5-acetylthiophen-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 20449092
1-[5-(4,4-Difluoropiperidine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
CID 67315715
5-ethyl-N-propyl-N-(trifluoromethyl)thiophene-2-carboxamide
CID 68364313
N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
CID 88543008
5-[(1Z)-1-[2-hydroxyethyl(methyl)amino]-3-(trifluoromethyl)buta-1,3-dienyl]-N,N-dimethylthiophene-2-carboxamide
CID 89331827
2,2,2-Trifluoro-1-[5-(2-methylpiperidine-1-carbonyl)thiophen-2-yl]ethanone
CID 91232807
N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide
CID 115611555
4-fluoro-5-formyl-N,N-dimethylthiophene-2-carboxamide
CID 118095770
N,N-diethyl-4-fluoro-5-formylthiophene-2-carboxamide
CID 118097112

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 55009477) is N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is CCN(CC(F)(F)F)C(=O)c1ccc(C#CCO)s1.
What is the InChIKey of N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is RGOAIHWAIZJZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c1-2-16(8-12(13,14)15)11(18)10-6-5-9(19-10)4-3-7-17/h5-6,17H,2,7-8H2,1H3.
What are the key properties of N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 291.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 55009477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).