N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide

C12H20F3NO2 — CID 138974503

IUPACN-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide
SMILESCC(=O)CCC(C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-9(17)5-7-11(2,3)6-4-8-16-10(18)12(13,14)15/h4-8H2,1-3H3,(H,16,18)
InChIKeyGPJUBQLLVPDJNG-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.84
Rot. Bonds7

About N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide

N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide (PubChem CID 138974503) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide
PubChem CID138974503
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC NameN-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide
SMILESCC(=O)CCC(C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-9(17)5-7-11(2,3)6-4-8-16-10(18)12(13,14)15/h4-8H2,1-3H3,(H,16,18)
InChIKeyGPJUBQLLVPDJNG-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.84
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 N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide (CID 138974503) is N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide is CC(=O)CCC(C)(C)CCCNC(=O)C(F)(F)F.
What is the InChIKey of N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide?
The InChIKey is GPJUBQLLVPDJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-9(17)5-7-11(2,3)6-4-8-16-10(18)12(13,14)15/h4-8H2,1-3H3,(H,16,18).
What are the key properties of N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide?
N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide has a molecular weight of 267.29 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethyl-7-oxooctyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 138974503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).