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

C14H17F2NO3S — CID 103209898

IUPAC3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
SMILESCN(Cc1cc(C#CCO)cs1)C(=O)CCOCC(F)F
InChIInChI=1S/C14H17F2NO3S/c1-17(14(19)4-6-20-9-13(15)16)8-12-7-11(10-21-12)3-2-5-18/h7,10,13,18H,4-6,8-9H2,1H3
InChIKeyMLCJAHPQMWLCCV-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.72
Rot. Bonds7

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

3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide (PubChem CID 103209898) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
PubChem CID103209898
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
SMILESCN(Cc1cc(C#CCO)cs1)C(=O)CCOCC(F)F
InChIInChI=1S/C14H17F2NO3S/c1-17(14(19)4-6-20-9-13(15)16)8-12-7-11(10-21-12)3-2-5-18/h7,10,13,18H,4-6,8-9H2,1H3
InChIKeyMLCJAHPQMWLCCV-UHFFFAOYSA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide (CID 103209898) is 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide is CN(Cc1cc(C#CCO)cs1)C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide?
The InChIKey is MLCJAHPQMWLCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-17(14(19)4-6-20-9-13(15)16)8-12-7-11(10-21-12)3-2-5-18/h7,10,13,18H,4-6,8-9H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide?
3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide has a molecular weight of 317.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 103209898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).