2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene

C20H14Br2F6O — CID 87972677

IUPAC2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene
SMILESC=CC(OC(C=C)c1cccc(C(F)(F)F)c1Br)c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C20H14Br2F6O/c1-3-15(11-7-5-9-13(17(11)21)19(23,24)25)29-16(4-2)12-8-6-10-14(18(12)22)20(26,27)28/h3-10,15-16H,1-2H2
InChIKeySWUKLCKATYJAGH-UHFFFAOYSA-N
MW544.13 g/mol
LogP8.42
Rot. Bonds6

About 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene

2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene (PubChem CID 87972677) has the molecular formula C20H14Br2F6O and a molecular weight of 544.13 g/mol. Its IUPAC name is 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene
PubChem CID87972677
Molecular FormulaC20H14Br2F6O
Molecular Weight544.13 g/mol
Exact Mass541.93
IUPAC Name2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene
SMILESC=CC(OC(C=C)c1cccc(C(F)(F)F)c1Br)c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C20H14Br2F6O/c1-3-15(11-7-5-9-13(17(11)21)19(23,24)25)29-16(4-2)12-8-6-10-14(18(12)22)20(26,27)28/h3-10,15-16H,1-2H2
InChIKeySWUKLCKATYJAGH-UHFFFAOYSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.13
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene (CID 87972677) is 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene is C=CC(OC(C=C)c1cccc(C(F)(F)F)c1Br)c1cccc(C(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene?
The InChIKey is SWUKLCKATYJAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2F6O/c1-3-15(11-7-5-9-13(17(11)21)19(23,24)25)29-16(4-2)12-8-6-10-14(18(12)22)20(26,27)28/h3-10,15-16H,1-2H2.
What are the key properties of 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene?
2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene has a molecular weight of 544.13 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-[1-[2-bromo-3-(trifluoromethyl)phenyl]prop-2-enoxy]prop-2-enyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 87972677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).