3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide

C16H30F3NO — CID 90347360

IUPAC3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide
SMILESCC(C)(C)CCCC(C)(NC(=O)CC(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H30F3NO/c1-13(2,3)9-8-10-15(7,14(4,5)6)20-12(21)11-16(17,18)19/h8-11H2,1-7H3,(H,20,21)
InChIKeyJQLGNQFXPUICDZ-UHFFFAOYSA-N
MW309.42 g/mol
LogP5.08
Rot. Bonds5

About 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide

3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide (PubChem CID 90347360) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide
PubChem CID90347360
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC Name3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide
SMILESCC(C)(C)CCCC(C)(NC(=O)CC(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H30F3NO/c1-13(2,3)9-8-10-15(7,14(4,5)6)20-12(21)11-16(17,18)19/h8-11H2,1-7H3,(H,20,21)
InChIKeyJQLGNQFXPUICDZ-UHFFFAOYSA-N
XLogP5.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide (CID 90347360) is 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide is CC(C)(C)CCCC(C)(NC(=O)CC(F)(F)F)C(C)(C)C.
What is the InChIKey of 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide?
The InChIKey is JQLGNQFXPUICDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-13(2,3)9-8-10-15(7,14(4,5)6)20-12(21)11-16(17,18)19/h8-11H2,1-7H3,(H,20,21).
What are the key properties of 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide?
3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide has a molecular weight of 309.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide is sourced from PubChem (CID 90347360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).