2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide

C11H16F3NO2 — CID 88547452

IUPAC2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide
SMILESO=C1CCC(CCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)10(17)15-7-1-2-8-3-5-9(16)6-4-8/h8H,1-7H2,(H,15,17)
InChIKeyODRNOGJOXCYGHJ-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.20
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide

2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide (PubChem CID 88547452) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide
PubChem CID88547452
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide
SMILESO=C1CCC(CCCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)10(17)15-7-1-2-8-3-5-9(16)6-4-8/h8H,1-7H2,(H,15,17)
InChIKeyODRNOGJOXCYGHJ-UHFFFAOYSA-N
XLogP2.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide (CID 88547452) is 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide is O=C1CCC(CCCNC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide?
The InChIKey is ODRNOGJOXCYGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c12-11(13,14)10(17)15-7-1-2-8-3-5-9(16)6-4-8/h8H,1-7H2,(H,15,17).
What are the key properties of 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide?
2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide has a molecular weight of 251.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide is sourced from PubChem (CID 88547452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).