N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide

C13H14F3NO3S — CID 103209911

IUPACN-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCc1ccc(C#CCCO)s1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)9-20-8-12(19)17-7-11-5-4-10(21-11)3-1-2-6-18/h4-5,18H,2,6-9H2,(H,17,19)
InChIKeyDDUDQSKDGCUEIJ-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.68
Rot. Bonds6

About N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103209911) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103209911
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC NameN-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCc1ccc(C#CCCO)s1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)9-20-8-12(19)17-7-11-5-4-10(21-11)3-1-2-6-18/h4-5,18H,2,6-9H2,(H,17,19)
InChIKeyDDUDQSKDGCUEIJ-UHFFFAOYSA-N
XLogP1.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103209911) is N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)NCc1ccc(C#CCCO)s1.
What is the InChIKey of N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is DDUDQSKDGCUEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)9-20-8-12(19)17-7-11-5-4-10(21-11)3-1-2-6-18/h4-5,18H,2,6-9H2,(H,17,19).
What are the key properties of N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 321.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103209911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).