3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide

C12H22F3NO2 — CID 113249095

IUPAC3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide
SMILESCC(CC(=O)NCC(O)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C12H22F3NO2/c1-8(6-11(2,3)4)5-10(18)16-7-9(17)12(13,14)15/h8-9,17H,5-7H2,1-4H3,(H,16,18)
InChIKeyKOKOHMDLWRAOKI-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.49
Rot. Bonds5

About 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide

3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide (PubChem CID 113249095) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide.

Molecular Properties

Compound Name3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide
PubChem CID113249095
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide
SMILESCC(CC(=O)NCC(O)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C12H22F3NO2/c1-8(6-11(2,3)4)5-10(18)16-7-9(17)12(13,14)15/h8-9,17H,5-7H2,1-4H3,(H,16,18)
InChIKeyKOKOHMDLWRAOKI-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide?
The IUPAC name of 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide (CID 113249095) is 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide.
What is the SMILES notation for 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide?
The canonical SMILES for 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide is CC(CC(=O)NCC(O)C(F)(F)F)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide?
The InChIKey is KOKOHMDLWRAOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-8(6-11(2,3)4)5-10(18)16-7-9(17)12(13,14)15/h8-9,17H,5-7H2,1-4H3,(H,16,18).
What are the key properties of 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide?
3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide has a molecular weight of 269.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)hexanamide is sourced from PubChem (CID 113249095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).