ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide

C9H18F3NO2 — CID 155701905

IUPACethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide
SMILESCC.CC(=O)NCC(CO)CC(F)(F)F
InChIInChI=1S/C7H12F3NO2.C2H6/c1-5(13)11-3-6(4-12)2-7(8,9)10;1-2/h6,12H,2-4H2,1H3,(H,11,13);1-2H3
InChIKeyQWWSIOBCVBKTJF-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.71
Rot. Bonds4

About ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide

ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide (PubChem CID 155701905) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide.

Molecular Properties

Compound Nameethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide
PubChem CID155701905
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Nameethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide
SMILESCC.CC(=O)NCC(CO)CC(F)(F)F
InChIInChI=1S/C7H12F3NO2.C2H6/c1-5(13)11-3-6(4-12)2-7(8,9)10;1-2/h6,12H,2-4H2,1H3,(H,11,13);1-2H3
InChIKeyQWWSIOBCVBKTJF-UHFFFAOYSA-N
XLogP1.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide?
The IUPAC name of ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide (CID 155701905) is ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide.
What is the SMILES notation for ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide?
The canonical SMILES for ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide is CC.CC(=O)NCC(CO)CC(F)(F)F.
What is the InChIKey of ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide?
The InChIKey is QWWSIOBCVBKTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2.C2H6/c1-5(13)11-3-6(4-12)2-7(8,9)10;1-2/h6,12H,2-4H2,1H3,(H,11,13);1-2H3.
What are the key properties of ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide?
ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide has a molecular weight of 229.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide is sourced from PubChem (CID 155701905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).