(3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one

C7H7F3O2 — CID 123820878

IUPAC(3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one
SMILESC=C(/C=C\C(C)=O)OC(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-5(11)3-4-6(2)12-7(8,9)10/h3-4H,2H2,1H3/b4-3-
InChIKeyVXXFOUKZZCZZRF-ARJAWSKDSA-N
MW180.12 g/mol
LogP2.18
Rot. Bonds3

About (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one

(3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one (PubChem CID 123820878) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one
PubChem CID123820878
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name(3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one
SMILESC=C(/C=C\C(C)=O)OC(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-5(11)3-4-6(2)12-7(8,9)10/h3-4H,2H2,1H3/b4-3-
InChIKeyVXXFOUKZZCZZRF-ARJAWSKDSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one?
The IUPAC name of (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one (CID 123820878) is (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one is C=C(/C=C\C(C)=O)OC(F)(F)F.
What is the InChIKey of (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one?
The InChIKey is VXXFOUKZZCZZRF-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H7F3O2/c1-5(11)3-4-6(2)12-7(8,9)10/h3-4H,2H2,1H3/b4-3-.
What are the key properties of (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one?
(3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one has a molecular weight of 180.12 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(trifluoromethoxy)hexa-3,5-dien-2-one is sourced from PubChem (CID 123820878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).