7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide

C10H12F3NO — CID 123318239

IUPAC7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide
SMILESC=C(C(N)=O)C(C)=CC=C(C)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-6(8(3)9(14)15)4-5-7(2)10(11,12)13/h4-5H,3H2,1-2H3,(H2,14,15)
InChIKeyIMOOHCMHRQNKPQ-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.48
Rot. Bonds3

About 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide

7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide (PubChem CID 123318239) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide.

Molecular Properties

Compound Name7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide
PubChem CID123318239
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide
SMILESC=C(C(N)=O)C(C)=CC=C(C)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-6(8(3)9(14)15)4-5-7(2)10(11,12)13/h4-5H,3H2,1-2H3,(H2,14,15)
InChIKeyIMOOHCMHRQNKPQ-UHFFFAOYSA-N
XLogP2.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide?
The IUPAC name of 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide (CID 123318239) is 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide.
What is the SMILES notation for 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide?
The canonical SMILES for 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide is C=C(C(N)=O)C(C)=CC=C(C)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide?
The InChIKey is IMOOHCMHRQNKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-6(8(3)9(14)15)4-5-7(2)10(11,12)13/h4-5H,3H2,1-2H3,(H2,14,15).
What are the key properties of 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide?
7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide has a molecular weight of 219.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-3,6-dimethyl-2-methylidenehepta-3,5-dienamide is sourced from PubChem (CID 123318239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).