N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide

C12H20F3NO — CID 12523880

IUPACN-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide
SMILESCC(C)=CCCC(C)CCNC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-9(2)5-4-6-10(3)7-8-16-11(17)12(13,14)15/h5,10H,4,6-8H2,1-3H3,(H,16,17)
InChIKeyMZUAMEIYHVOFBV-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.44
Rot. Bonds6

About N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide

N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide (PubChem CID 12523880) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide
PubChem CID12523880
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC NameN-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide
SMILESCC(C)=CCCC(C)CCNC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-9(2)5-4-6-10(3)7-8-16-11(17)12(13,14)15/h5,10H,4,6-8H2,1-3H3,(H,16,17)
InChIKeyMZUAMEIYHVOFBV-UHFFFAOYSA-N
XLogP3.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide (CID 12523880) is N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide is CC(C)=CCCC(C)CCNC(=O)C(F)(F)F.
What is the InChIKey of N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide?
The InChIKey is MZUAMEIYHVOFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)5-4-6-10(3)7-8-16-11(17)12(13,14)15/h5,10H,4,6-8H2,1-3H3,(H,16,17).
What are the key properties of N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide?
N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide has a molecular weight of 251.29 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 12523880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).