N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide

C13H14F3NO3S — CID 103209897

IUPACN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCN(Cc1cc(C#CCO)cs1)C(=O)COCC(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c1-17(12(19)7-20-9-13(14,15)16)6-11-5-10(8-21-11)3-2-4-18/h5,8,18H,4,6-7,9H2,1H3
InChIKeyLWJGTSCVVLQONE-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.63
Rot. Bonds5

About N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103209897) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103209897
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCN(Cc1cc(C#CCO)cs1)C(=O)COCC(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c1-17(12(19)7-20-9-13(14,15)16)6-11-5-10(8-21-11)3-2-4-18/h5,8,18H,4,6-7,9H2,1H3
InChIKeyLWJGTSCVVLQONE-UHFFFAOYSA-N
XLogP1.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 103209898
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,3,4,4-tetramethylpentanamide
CID 63832419
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
CID 114465712
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842277
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54984752
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide
CID 107181326
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
CID 54984326
4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene
CID 114816444
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103205359
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(thian-4-yl)acetamide
CID 83135715

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide (CID 103209897) is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide is CN(Cc1cc(C#CCO)cs1)C(=O)COCC(F)(F)F.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is LWJGTSCVVLQONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-17(12(19)7-20-9-13(14,15)16)6-11-5-10(8-21-11)3-2-4-18/h5,8,18H,4,6-7,9H2,1H3.
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide?
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 321.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103209897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).