methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate

C10H12BrF3O2 — CID 162619384

IUPACmethyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C(CC(F)(F)F)=C(\C)Br
InChIInChI=1S/C10H12BrF3O2/c1-6(9(15)16-3)4-8(7(2)11)5-10(12,13)14/h4H,5H2,1-3H3/b6-4+,8-7-
InChIKeyCKNHSERQGMMIDI-AQXDOAQYSA-N
MW301.10 g/mol
LogP3.73
Rot. Bonds3

About methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate

methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate (PubChem CID 162619384) has the molecular formula C10H12BrF3O2 and a molecular weight of 301.10 g/mol. Its IUPAC name is methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate
PubChem CID162619384
Molecular FormulaC10H12BrF3O2
Molecular Weight301.10 g/mol
Exact Mass300.00
IUPAC Namemethyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C(CC(F)(F)F)=C(\C)Br
InChIInChI=1S/C10H12BrF3O2/c1-6(9(15)16-3)4-8(7(2)11)5-10(12,13)14/h4H,5H2,1-3H3/b6-4+,8-7-
InChIKeyCKNHSERQGMMIDI-AQXDOAQYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
CID 90771749
(Z)-1,1,1-trifluoro-5-methoxyhex-4-en-3-one
CID 162622966
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
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dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
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methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
CID 89069178
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate (CID 162619384) is methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate is COC(=O)/C(C)=C/C(CC(F)(F)F)=C(\C)Br.
What is the InChIKey of methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate?
The InChIKey is CKNHSERQGMMIDI-AQXDOAQYSA-N. The full InChI is InChI=1S/C10H12BrF3O2/c1-6(9(15)16-3)4-8(7(2)11)5-10(12,13)14/h4H,5H2,1-3H3/b6-4+,8-7-.
What are the key properties of methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate?
methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate has a molecular weight of 301.10 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate is sourced from PubChem (CID 162619384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).