1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene

C18H13Br3F6O5 — CID 161089581

IUPAC1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene
SMILESCOc1c(Br)cc(Br)cc1OC(F)(F)F.COc1c(Br)cc(C(C)=O)cc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3O3.C8H5Br2F3O2/c1-5(15)6-3-7(11)9(16-2)8(4-6)17-10(12,13)14;1-14-7-5(10)2-4(9)3-6(7)15-8(11,12)13/h3-4H,1-2H3;2-3H,1H3
InChIKeyUGZLBEXPMYILTH-UHFFFAOYSA-N
MW663.00 g/mol
LogP7.68
Rot. Bonds5

About 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene

1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene (PubChem CID 161089581) has the molecular formula C18H13Br3F6O5 and a molecular weight of 663.00 g/mol. Its IUPAC name is 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene
PubChem CID161089581
Molecular FormulaC18H13Br3F6O5
Molecular Weight663.00 g/mol
Exact Mass659.82
IUPAC Name1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene
SMILESCOc1c(Br)cc(Br)cc1OC(F)(F)F.COc1c(Br)cc(C(C)=O)cc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3O3.C8H5Br2F3O2/c1-5(15)6-3-7(11)9(16-2)8(4-6)17-10(12,13)14;1-14-7-5(10)2-4(9)3-6(7)15-8(11,12)13/h3-4H,1-2H3;2-3H,1H3
InChIKeyUGZLBEXPMYILTH-UHFFFAOYSA-N
XLogP7.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.00
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 162008560
5-bromo-1-chloro-2-methoxy-3-(trifluoromethoxy)benzene
CID 68757966
1-(3-amino-5-bromo-4-methoxyphenyl)ethanone
CID 14734843
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
3-bromo-4,5-dimethoxybenzamide
CID 900808
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223
CID 172747155
CID 172747155
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
1,5-dibromo-3-(difluoromethoxy)-2-methoxybenzene
CID 119008038
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene (CID 161089581) is 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene is COc1c(Br)cc(Br)cc1OC(F)(F)F.COc1c(Br)cc(C(C)=O)cc1OC(F)(F)F.
What is the InChIKey of 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene?
The InChIKey is UGZLBEXPMYILTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3.C8H5Br2F3O2/c1-5(15)6-3-7(11)9(16-2)8(4-6)17-10(12,13)14;1-14-7-5(10)2-4(9)3-6(7)15-8(11,12)13/h3-4H,1-2H3;2-3H,1H3.
What are the key properties of 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene?
1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene has a molecular weight of 663.00 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 161089581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).