methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate

C10H11BrF2O2 — CID 90970240

IUPACmethyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate
SMILESC=C(CBr)C(=CC(F)=C(C)F)C(=O)OC
InChIInChI=1S/C10H11BrF2O2/c1-6(5-11)8(10(14)15-3)4-9(13)7(2)12/h4H,1,5H2,2-3H3
InChIKeyJGBXBIFHCWHKOO-UHFFFAOYSA-N
MW281.10 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate

methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate (PubChem CID 90970240) has the molecular formula C10H11BrF2O2 and a molecular weight of 281.10 g/mol. Its IUPAC name is methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate
PubChem CID90970240
Molecular FormulaC10H11BrF2O2
Molecular Weight281.10 g/mol
Exact Mass279.99
IUPAC Namemethyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate
SMILESC=C(CBr)C(=CC(F)=C(C)F)C(=O)OC
InChIInChI=1S/C10H11BrF2O2/c1-6(5-11)8(10(14)15-3)4-9(13)7(2)12/h4H,1,5H2,2-3H3
InChIKeyJGBXBIFHCWHKOO-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate?
The IUPAC name of methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate (CID 90970240) is methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate.
What is the SMILES notation for methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate?
The canonical SMILES for methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate is C=C(CBr)C(=CC(F)=C(C)F)C(=O)OC.
What is the InChIKey of methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate?
The InChIKey is JGBXBIFHCWHKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O2/c1-6(5-11)8(10(14)15-3)4-9(13)7(2)12/h4H,1,5H2,2-3H3.
What are the key properties of methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate?
methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate has a molecular weight of 281.10 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoprop-1-en-2-yl)-4,5-difluorohexa-2,4-dienoate is sourced from PubChem (CID 90970240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).