1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene

C15H16BrF3O — CID 89326163

IUPAC1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene
SMILESC/C=C\C=C(/C=C/OC1C=CC(C)=C(Br)C1)C(F)(F)F
InChIInChI=1S/C15H16BrF3O/c1-3-4-5-12(15(17,18)19)8-9-20-13-7-6-11(2)14(16)10-13/h3-9,13H,10H2,1-2H3/b4-3-,9-8+,12-5+
InChIKeyOCLASWLPWAKCIY-DLCYRIAOSA-N
MW349.19 g/mol
LogP5.58
Rot. Bonds4

About 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene

1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene (PubChem CID 89326163) has the molecular formula C15H16BrF3O and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene
PubChem CID89326163
Molecular FormulaC15H16BrF3O
Molecular Weight349.19 g/mol
Exact Mass348.03
IUPAC Name1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene
SMILESC/C=C\C=C(/C=C/OC1C=CC(C)=C(Br)C1)C(F)(F)F
InChIInChI=1S/C15H16BrF3O/c1-3-4-5-12(15(17,18)19)8-9-20-13-7-6-11(2)14(16)10-13/h3-9,13H,10H2,1-2H3/b4-3-,9-8+,12-5+
InChIKeyOCLASWLPWAKCIY-DLCYRIAOSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.19
LogP ≤ 55.58
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 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene?
The IUPAC name of 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene (CID 89326163) is 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene is C/C=C\C=C(/C=C/OC1C=CC(C)=C(Br)C1)C(F)(F)F.
What is the InChIKey of 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene?
The InChIKey is OCLASWLPWAKCIY-DLCYRIAOSA-N. The full InChI is InChI=1S/C15H16BrF3O/c1-3-4-5-12(15(17,18)19)8-9-20-13-7-6-11(2)14(16)10-13/h3-9,13H,10H2,1-2H3/b4-3-,9-8+,12-5+.
What are the key properties of 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene?
1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene has a molecular weight of 349.19 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 89326163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).