2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide

C13H12F3NO2 — CID 102474059

IUPAC2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide
SMILESCCC(O)C#Cc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-10(18)8-7-9-5-3-4-6-11(9)17-12(19)13(14,15)16/h3-6,10,18H,2H2,1H3,(H,17,19)
InChIKeyCKVDOJZFKYBNNI-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.31
Rot. Bonds2

About 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide

2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide (PubChem CID 102474059) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide
PubChem CID102474059
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide
SMILESCCC(O)C#Cc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-10(18)8-7-9-5-3-4-6-11(9)17-12(19)13(14,15)16/h3-6,10,18H,2H2,1H3,(H,17,19)
InChIKeyCKVDOJZFKYBNNI-UHFFFAOYSA-N
XLogP2.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide (CID 102474059) is 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide is CCC(O)C#Cc1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide?
The InChIKey is CKVDOJZFKYBNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-10(18)8-7-9-5-3-4-6-11(9)17-12(19)13(14,15)16/h3-6,10,18H,2H2,1H3,(H,17,19).
What are the key properties of 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide?
2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide has a molecular weight of 271.24 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide is sourced from PubChem (CID 102474059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).