7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene

C10H13F3O — CID 123979817

IUPAC7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene
SMILESC=CC=C(OC)C(C)=C(C)C(F)(F)F
InChIInChI=1S/C10H13F3O/c1-5-6-9(14-4)7(2)8(3)10(11,12)13/h5-6H,1H2,2-4H3
InChIKeyYATCBBQLACFSLX-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.60
Rot. Bonds3

About 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene

7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene (PubChem CID 123979817) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene
PubChem CID123979817
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene
SMILESC=CC=C(OC)C(C)=C(C)C(F)(F)F
InChIInChI=1S/C10H13F3O/c1-5-6-9(14-4)7(2)8(3)10(11,12)13/h5-6H,1H2,2-4H3
InChIKeyYATCBBQLACFSLX-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-4-methoxy-5,6-dimethylhepta-1,3,5-triene?
The IUPAC name of 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene (CID 123979817) is 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene.
What is the SMILES notation for 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene?
The canonical SMILES for 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene is C=CC=C(OC)C(C)=C(C)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene?
The InChIKey is YATCBBQLACFSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-5-6-9(14-4)7(2)8(3)10(11,12)13/h5-6H,1H2,2-4H3.
What are the key properties of 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene?
7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene has a molecular weight of 206.21 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 123979817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).