N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide

C12H18F3NO — CID 10514749

IUPACN-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide
SMILESC=CC(C)(CCC=C(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-5-11(4,8-6-7-9(2)3)16-10(17)12(13,14)15/h5,7H,1,6,8H2,2-4H3,(H,16,17)
InChIKeyZJWXHWIAQWWOED-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.36
Rot. Bonds5

About N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide

N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 10514749) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide
PubChem CID10514749
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC NameN-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide
SMILESC=CC(C)(CCC=C(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-5-11(4,8-6-7-9(2)3)16-10(17)12(13,14)15/h5,7H,1,6,8H2,2-4H3,(H,16,17)
InChIKeyZJWXHWIAQWWOED-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide (CID 10514749) is N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide is C=CC(C)(CCC=C(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is ZJWXHWIAQWWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-5-11(4,8-6-7-9(2)3)16-10(17)12(13,14)15/h5,7H,1,6,8H2,2-4H3,(H,16,17).
What are the key properties of N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide?
N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 249.28 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethylocta-1,6-dien-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10514749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).