1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene

C12H14BrFO4 — CID 101150690

IUPAC1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene
SMILESCOCOc1cc(/C=C(/F)Br)cc(OCOC)c1
InChIInChI=1S/C12H14BrFO4/c1-15-7-17-10-3-9(5-12(13)14)4-11(6-10)18-8-16-2/h3-6H,7-8H2,1-2H3/b12-5+
InChIKeyPULNDTYVRJGULS-LFYBBSHMSA-N
MW321.14 g/mol
LogP3.31
Rot. Bonds7

About 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene

1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene (PubChem CID 101150690) has the molecular formula C12H14BrFO4 and a molecular weight of 321.14 g/mol. Its IUPAC name is 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene.

Molecular Properties

Compound Name1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene
PubChem CID101150690
Molecular FormulaC12H14BrFO4
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene
SMILESCOCOc1cc(/C=C(/F)Br)cc(OCOC)c1
InChIInChI=1S/C12H14BrFO4/c1-15-7-17-10-3-9(5-12(13)14)4-11(6-10)18-8-16-2/h3-6H,7-8H2,1-2H3/b12-5+
InChIKeyPULNDTYVRJGULS-LFYBBSHMSA-N
XLogP3.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene?
The IUPAC name of 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene (CID 101150690) is 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene.
What is the SMILES notation for 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene?
The canonical SMILES for 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene is COCOc1cc(/C=C(/F)Br)cc(OCOC)c1.
What is the InChIKey of 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene?
The InChIKey is PULNDTYVRJGULS-LFYBBSHMSA-N. The full InChI is InChI=1S/C12H14BrFO4/c1-15-7-17-10-3-9(5-12(13)14)4-11(6-10)18-8-16-2/h3-6H,7-8H2,1-2H3/b12-5+.
What are the key properties of 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene?
1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene has a molecular weight of 321.14 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-bromo-2-fluoroethenyl]-3,5-bis(methoxymethoxy)benzene is sourced from PubChem (CID 101150690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).