5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene

C12H11Br2F3O2 — CID 18725529

IUPAC5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene
SMILESCOc1c(C)cc(OCC=C(Br)Br)cc1C(F)(F)F
InChIInChI=1S/C12H11Br2F3O2/c1-7-5-8(19-4-3-10(13)14)6-9(11(7)18-2)12(15,16)17/h3,5-6H,4H2,1-2H3
InChIKeyPIRLQIYQVRQCJC-UHFFFAOYSA-N
MW404.02 g/mol
LogP5.03
Rot. Bonds4

About 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene

5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene (PubChem CID 18725529) has the molecular formula C12H11Br2F3O2 and a molecular weight of 404.02 g/mol. Its IUPAC name is 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene
PubChem CID18725529
Molecular FormulaC12H11Br2F3O2
Molecular Weight404.02 g/mol
Exact Mass401.91
IUPAC Name5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene
SMILESCOc1c(C)cc(OCC=C(Br)Br)cc1C(F)(F)F
InChIInChI=1S/C12H11Br2F3O2/c1-7-5-8(19-4-3-10(13)14)6-9(11(7)18-2)12(15,16)17/h3,5-6H,4H2,1-2H3
InChIKeyPIRLQIYQVRQCJC-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.02
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-Dimethoxytoluene
CID 90552
2-Allyl-4-methoxy-1-propoxybenzene (4c)
CID 24770788
6-Methoxy-2,2-dimethyl-2H-1-benzopyran
CID 11745424
6-Methoxy-2H-1-benzopyran
CID 29052
2-(Bromomethyl)-1,4-dimethoxybenzene
CID 592021
2,5-Bis(bromomethyl)-1-methoxy-4-(2-ethylhexyloxy)benzene
CID 3645197
1,4-Bis(bromomethyl)-2,5-dimethoxybenzene
CID 4119143
1-(2-Bromoethoxy)-3,5-dimethylbenzene
CID 2564753
1-(3-Bromopropoxy)-3,5-dimethylbenzene
CID 4962698
2,5-Bis(bromomethyl)1,4-bis(butyloxy)benzene
CID 16217305
2-(2-Bromoethoxy)-1,3-dimethylbenzene
CID 2452208
2-(2-Bromoethoxy)-1,4-dimethylbenzene
CID 3676742

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene?
The IUPAC name of 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene (CID 18725529) is 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene is COc1c(C)cc(OCC=C(Br)Br)cc1C(F)(F)F.
What is the InChIKey of 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene?
The InChIKey is PIRLQIYQVRQCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2F3O2/c1-7-5-8(19-4-3-10(13)14)6-9(11(7)18-2)12(15,16)17/h3,5-6H,4H2,1-2H3.
What are the key properties of 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene?
5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene has a molecular weight of 404.02 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 18725529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).