3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide

C12H12F3NO2S — CID 54986572

IUPAC3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide
SMILESCN(Cc1csc(C#CCO)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c1-16(11(18)6-12(13,14)15)7-9-5-10(19-8-9)3-2-4-17/h5,8,17H,4,6-7H2,1H3
InChIKeySWCWMQJNLRVQJH-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.00
Rot. Bonds3

About 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide

3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide (PubChem CID 54986572) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide
PubChem CID54986572
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide
SMILESCN(Cc1csc(C#CCO)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c1-16(11(18)6-12(13,14)15)7-9-5-10(19-8-9)3-2-4-17/h5,8,17H,4,6-7H2,1H3
InChIKeySWCWMQJNLRVQJH-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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

3,3,3-trifluoro-N-hydroxy-2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 156784546
CID 59369503
CID 59369503
N-(2,2-difluoroethyl)-N,4-dimethylthiophene-2-carboxamide
CID 88947787
3,3,3-trifluoro-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 53514557
1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
CID 54984278
1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
CID 54984374
3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 54984468
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 54984703
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 54986528
1,1-difluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide
CID 54986626
1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide
CID 54986917
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55238025

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide (CID 54986572) is 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide is CN(Cc1csc(C#CCO)c1)C(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide?
The InChIKey is SWCWMQJNLRVQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c1-16(11(18)6-12(13,14)15)7-9-5-10(19-8-9)3-2-4-17/h5,8,17H,4,6-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide?
3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide has a molecular weight of 291.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 54986572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).