N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide

C11H18F3NO2 — CID 135010069

IUPACN-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide
SMILESCCC(=O)C(C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-4-8(16)10(2,3)6-5-7-15-9(17)11(12,13)14/h4-7H2,1-3H3,(H,15,17)
InChIKeyAANZSUMHPMUPPW-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.45
Rot. Bonds6

About N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide

N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide (PubChem CID 135010069) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide
PubChem CID135010069
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC NameN-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide
SMILESCCC(=O)C(C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-4-8(16)10(2,3)6-5-7-15-9(17)11(12,13)14/h4-7H2,1-3H3,(H,15,17)
InChIKeyAANZSUMHPMUPPW-UHFFFAOYSA-N
XLogP2.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.45
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-5-oxoheptyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide (CID 135010069) is N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide is CCC(=O)C(C)(C)CCCNC(=O)C(F)(F)F.
What is the InChIKey of N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide?
The InChIKey is AANZSUMHPMUPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-4-8(16)10(2,3)6-5-7-15-9(17)11(12,13)14/h4-7H2,1-3H3,(H,15,17).
What are the key properties of N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide?
N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide has a molecular weight of 253.26 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethyl-5-oxoheptyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135010069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).