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

C18H7Br3F12O3 — CID 162008560

IUPAC1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
SMILESCC(=O)c1cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c1.FC(F)(F)Oc1cc(Br)cc(Br)c1C(F)(F)F
InChIInChI=1S/C10H5BrF6O2.C8H2Br2F6O/c1-4(18)5-2-6(11)8(9(12,13)14)7(3-5)19-10(15,16)17;9-3-1-4(10)6(7(11,12)13)5(2-3)17-8(14,15)16/h2-3H,1H3;1-2H
InChIKeyYTDWNVQFLIVREY-UHFFFAOYSA-N
MW738.94 g/mol
LogP9.70
Rot. Bonds3

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

1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene (PubChem CID 162008560) has the molecular formula C18H7Br3F12O3 and a molecular weight of 738.94 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
PubChem CID162008560
Molecular FormulaC18H7Br3F12O3
Molecular Weight738.94 g/mol
Exact Mass735.78
IUPAC Name1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
SMILESCC(=O)c1cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c1.FC(F)(F)Oc1cc(Br)cc(Br)c1C(F)(F)F
InChIInChI=1S/C10H5BrF6O2.C8H2Br2F6O/c1-4(18)5-2-6(11)8(9(12,13)14)7(3-5)19-10(15,16)17;9-3-1-4(10)6(7(11,12)13)5(2-3)17-8(14,15)16/h2-3H,1H3;1-2H
InChIKeyYTDWNVQFLIVREY-UHFFFAOYSA-N
XLogP9.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene (CID 162008560) is 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene is CC(=O)c1cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c1.FC(F)(F)Oc1cc(Br)cc(Br)c1C(F)(F)F.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The InChIKey is YTDWNVQFLIVREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF6O2.C8H2Br2F6O/c1-4(18)5-2-6(11)8(9(12,13)14)7(3-5)19-10(15,16)17;9-3-1-4(10)6(7(11,12)13)5(2-3)17-8(14,15)16/h2-3H,1H3;1-2H.
What are the key properties of 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene has a molecular weight of 738.94 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]ethanone;1,5-dibromo-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 162008560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).