2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide

C11H8F3NO — CID 58838477

IUPAC2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide
SMILESCC#Cc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C11H8F3NO/c1-2-5-8-6-3-4-7-9(8)15-10(16)11(12,13)14/h3-4,6-7H,1H3,(H,15,16)
InChIKeyNCEYIQCCPFOOQX-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.56
Rot. Bonds1

About 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide

2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide (PubChem CID 58838477) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide
PubChem CID58838477
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide
SMILESCC#Cc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C11H8F3NO/c1-2-5-8-6-3-4-7-9(8)15-10(16)11(12,13)14/h3-4,6-7H,1H3,(H,15,16)
InChIKeyNCEYIQCCPFOOQX-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-prop-1-ynylphenyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide (CID 58838477) is 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide is CC#Cc1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide?
The InChIKey is NCEYIQCCPFOOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-2-5-8-6-3-4-7-9(8)15-10(16)11(12,13)14/h3-4,6-7H,1H3,(H,15,16).
What are the key properties of 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide?
2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide has a molecular weight of 227.18 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide is sourced from PubChem (CID 58838477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).