5-methyl-2-(trifluoromethyl)hepta-1,3-diene

C9H13F3 — CID 123470382

IUPAC5-methyl-2-(trifluoromethyl)hepta-1,3-diene
SMILESC=C(C=CC(C)CC)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-4-7(2)5-6-8(3)9(10,11)12/h5-7H,3-4H2,1-2H3
InChIKeyJCKGGLVSFHCXKZ-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.71
Rot. Bonds3

About 5-methyl-2-(trifluoromethyl)hepta-1,3-diene

5-methyl-2-(trifluoromethyl)hepta-1,3-diene (PubChem CID 123470382) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)hepta-1,3-diene.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)hepta-1,3-diene
PubChem CID123470382
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name5-methyl-2-(trifluoromethyl)hepta-1,3-diene
SMILESC=C(C=CC(C)CC)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-4-7(2)5-6-8(3)9(10,11)12/h5-7H,3-4H2,1-2H3
InChIKeyJCKGGLVSFHCXKZ-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)hepta-1,3-diene?
The IUPAC name of 5-methyl-2-(trifluoromethyl)hepta-1,3-diene (CID 123470382) is 5-methyl-2-(trifluoromethyl)hepta-1,3-diene.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)hepta-1,3-diene?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)hepta-1,3-diene is C=C(C=CC(C)CC)C(F)(F)F.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)hepta-1,3-diene?
The InChIKey is JCKGGLVSFHCXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-4-7(2)5-6-8(3)9(10,11)12/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)hepta-1,3-diene?
5-methyl-2-(trifluoromethyl)hepta-1,3-diene has a molecular weight of 178.20 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)hepta-1,3-diene is sourced from PubChem (CID 123470382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).