1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane

C12H15F3O — CID 142422533

IUPAC1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane
SMILESC=C(/C=C\C(=C)C1CC(C)C1)OC(F)(F)F
InChIInChI=1S/C12H15F3O/c1-8-6-11(7-8)9(2)4-5-10(3)16-12(13,14)15/h4-5,8,11H,2-3,6-7H2,1H3/b5-4-
InChIKeyHKSNOUCAVARPNM-PLNGDYQASA-N
MW232.24 g/mol
LogP4.20
Rot. Bonds4

About 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane

1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane (PubChem CID 142422533) has the molecular formula C12H15F3O and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane.

Molecular Properties

Compound Name1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane
PubChem CID142422533
Molecular FormulaC12H15F3O
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane
SMILESC=C(/C=C\C(=C)C1CC(C)C1)OC(F)(F)F
InChIInChI=1S/C12H15F3O/c1-8-6-11(7-8)9(2)4-5-10(3)16-12(13,14)15/h4-5,8,11H,2-3,6-7H2,1H3/b5-4-
InChIKeyHKSNOUCAVARPNM-PLNGDYQASA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 54.20
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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Related Compounds

1-Propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 19028649
(3Z,5Z)-2-(difluoromethoxy)-5-ethylidene-7-methylnona-1,3-diene
CID 88267604
5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89245166
8-Methyl-1-propan-2-yl-4-(2,2,2-trifluoroethoxy)cycloocta-1,3,5-triene
CID 91033486
5-Methoxy-8-methyl-1-propan-2-yl-3-(trifluoromethyl)cycloocta-1,3,5-triene
CID 123844485
1,6-Dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 135269211
(3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene
CID 137381495
1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane
CID 142422857
5-Ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 143188052
(3Z,5Z)-5-ethylidene-2-(trifluoromethoxy)octa-1,3-diene
CID 143596409
[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane
CID 144630974
(3Z)-6,9,10-trimethyl-5-methylidene-2-(trifluoromethoxy)tetradeca-1,3-diene
CID 144799125

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane?
The IUPAC name of 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane (CID 142422533) is 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane.
What is the SMILES notation for 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane?
The canonical SMILES for 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane is C=C(/C=C\C(=C)C1CC(C)C1)OC(F)(F)F.
What is the InChIKey of 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane?
The InChIKey is HKSNOUCAVARPNM-PLNGDYQASA-N. The full InChI is InChI=1S/C12H15F3O/c1-8-6-11(7-8)9(2)4-5-10(3)16-12(13,14)15/h4-5,8,11H,2-3,6-7H2,1H3/b5-4-.
What are the key properties of 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane?
1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane has a molecular weight of 232.24 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane is sourced from PubChem (CID 142422533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).