6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene

C9H11F3 — CID 123140639

IUPAC6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=CC(=CC=C(C)C)C(F)(F)F
InChIInChI=1S/C9H11F3/c1-4-8(9(10,11)12)6-5-7(2)3/h4-6H,1H2,2-3H3
InChIKeyIJNXQCUTPQLSIQ-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.63
Rot. Bonds2

About 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene

6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene (PubChem CID 123140639) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
PubChem CID123140639
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=CC(=CC=C(C)C)C(F)(F)F
InChIInChI=1S/C9H11F3/c1-4-8(9(10,11)12)6-5-7(2)3/h4-6H,1H2,2-3H3
InChIKeyIJNXQCUTPQLSIQ-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-trifluoromethylpentadiene
CID 90166011
1,1,1-Trifluoro-2-(trifluoromethyl)-5-methyl-2,4-hexadiene
CID 15191144
3-Methylheptatrien
CID 53955659
Divinylpiperylene
CID 57623146
(3E)-3-(difluoromethyl)penta-1,3-diene
CID 12584514
(3Z)-3-(difluoromethyl)penta-1,3-diene
CID 12584515
(2E)-1,1,1-trifluoro-2,5-dimethylhexa-2,4-diene
CID 15575053
(2E,4E)-1,1,1-trifluoro-2,3,4-trimethylhexa-2,4-diene
CID 20607797
2-(Difluoromethyl)-1,1-difluoro-5-methylhexa-2,4-diene
CID 22157760
(2Z)-2-(difluoromethyl)-1,1,1-trifluoro-5-methylhexa-2,4-diene
CID 22157762
(2E)-1,1,1-trifluoro-5-methylhexa-2,4-diene
CID 22239089
1,1-Difluoro-4-methylpenta-1,3-diene
CID 22239159

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene?
The IUPAC name of 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene (CID 123140639) is 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene.
What is the SMILES notation for 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene?
The canonical SMILES for 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene is C=CC(=CC=C(C)C)C(F)(F)F.
What is the InChIKey of 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene?
The InChIKey is IJNXQCUTPQLSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-4-8(9(10,11)12)6-5-7(2)3/h4-6H,1H2,2-3H3.
What are the key properties of 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene?
6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene has a molecular weight of 176.18 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene is sourced from PubChem (CID 123140639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).