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

C22H21Br2F3O2 — CID 21466146

IUPAC4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Oc2ccc(C3CCCCC3)cc2)ccc1OCC=C(Br)Br
InChIInChI=1S/C22H21Br2F3O2/c23-21(24)12-13-28-20-11-10-18(14-19(20)22(25,26)27)29-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-12,14-15H,1-5,13H2
InChIKeyHRVAZBXREQTZIG-UHFFFAOYSA-N
MW534.21 g/mol
LogP8.56
Rot. Bonds6

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

4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene (PubChem CID 21466146) has the molecular formula C22H21Br2F3O2 and a molecular weight of 534.21 g/mol. Its IUPAC name is 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
PubChem CID21466146
Molecular FormulaC22H21Br2F3O2
Molecular Weight534.21 g/mol
Exact Mass531.99
IUPAC Name4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Oc2ccc(C3CCCCC3)cc2)ccc1OCC=C(Br)Br
InChIInChI=1S/C22H21Br2F3O2/c23-21(24)12-13-28-20-11-10-18(14-19(20)22(25,26)27)29-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-12,14-15H,1-5,13H2
InChIKeyHRVAZBXREQTZIG-UHFFFAOYSA-N
XLogP8.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.21
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-propylbenzene
CID 21466321
4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
CID 21466573
4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline
CID 671283
4-(4-cyclohexylphenoxy)-1-(3,3-dichloroprop-2-enoxy)-2-propylbenzene
CID 21466497
1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene
CID 21466330
N-[4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4108810
N-[2-(4-cyclohexylphenoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 17389494
3-(4-cyclohexylphenoxy)benzoic acid
CID 15225599
ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane
CID 143874927
4-(4-cyclohexylphenoxy)-2-propylphenol
CID 21466147
1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene
CID 21466406
1,4-dichloro-2-(4-chlorophenoxy)-5-(3,3-dibromoprop-2-enoxy)benzene
CID 21466428

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene (CID 21466146) is 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(Oc2ccc(C3CCCCC3)cc2)ccc1OCC=C(Br)Br.
What is the InChIKey of 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene?
The InChIKey is HRVAZBXREQTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2F3O2/c23-21(24)12-13-28-20-11-10-18(14-19(20)22(25,26)27)29-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-12,14-15H,1-5,13H2.
What are the key properties of 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene?
4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene has a molecular weight of 534.21 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 21466146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).