N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide

C12H18F3NO3 — CID 20871711

IUPACN-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide
SMILESCC(C)C(=O)CC(NC(=O)C(F)(F)F)C(=O)C(C)C
InChIInChI=1S/C12H18F3NO3/c1-6(2)9(17)5-8(10(18)7(3)4)16-11(19)12(13,14)15/h6-8H,5H2,1-4H3,(H,16,19)
InChIKeyMPUJASBTAGHBCT-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.87
Rot. Bonds6

About N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide

N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide (PubChem CID 20871711) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide
PubChem CID20871711
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC NameN-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide
SMILESCC(C)C(=O)CC(NC(=O)C(F)(F)F)C(=O)C(C)C
InChIInChI=1S/C12H18F3NO3/c1-6(2)9(17)5-8(10(18)7(3)4)16-11(19)12(13,14)15/h6-8H,5H2,1-4H3,(H,16,19)
InChIKeyMPUJASBTAGHBCT-UHFFFAOYSA-N
XLogP1.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide (CID 20871711) is N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide is CC(C)C(=O)CC(NC(=O)C(F)(F)F)C(=O)C(C)C.
What is the InChIKey of N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide?
The InChIKey is MPUJASBTAGHBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-6(2)9(17)5-8(10(18)7(3)4)16-11(19)12(13,14)15/h6-8H,5H2,1-4H3,(H,16,19).
What are the key properties of N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide?
N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide has a molecular weight of 281.27 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,7-dimethyl-3,6-dioxooctan-4-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 20871711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).