4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene

C20H19Br2F3O2 — CID 21466573

IUPAC4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(Oc2ccc(OCC=C(Br)Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19Br2F3O2/c1-19(2,3)13-4-6-14(7-5-13)27-15-8-9-17(26-11-10-18(21)22)16(12-15)20(23,24)25/h4-10,12H,11H2,1-3H3
InChIKeyIGZYPBNQZDZELQ-UHFFFAOYSA-N
MW508.17 g/mol
LogP7.81
Rot. Bonds5

About 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene

4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene (PubChem CID 21466573) has the molecular formula C20H19Br2F3O2 and a molecular weight of 508.17 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
PubChem CID21466573
Molecular FormulaC20H19Br2F3O2
Molecular Weight508.17 g/mol
Exact Mass505.97
IUPAC Name4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(Oc2ccc(OCC=C(Br)Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19Br2F3O2/c1-19(2,3)13-4-6-14(7-5-13)27-15-8-9-17(26-11-10-18(21)22)16(12-15)20(23,24)25/h4-10,12H,11H2,1-3H3
InChIKeyIGZYPBNQZDZELQ-UHFFFAOYSA-N
XLogP7.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.17
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene (CID 21466573) is 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene is CC(C)(C)c1ccc(Oc2ccc(OCC=C(Br)Br)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene?
The InChIKey is IGZYPBNQZDZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2F3O2/c1-19(2,3)13-4-6-14(7-5-13)27-15-8-9-17(26-11-10-18(21)22)16(12-15)20(23,24)25/h4-10,12H,11H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene?
4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene has a molecular weight of 508.17 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 21466573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).