1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone

C17H9BrF8O4 — CID 160918607

IUPAC1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone
SMILESO=C(c1ccc(Br)cc1OC(F)F)C(F)(F)F.O=C(c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C9H4BrF5O2.C8H5F3O2/c10-4-1-2-5(7(16)9(13,14)15)6(3-4)17-8(11)12;9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-3,8H;1-4,12H
InChIKeySRSQUKIWQMYWSH-UHFFFAOYSA-N
MW509.14 g/mol
LogP5.93
Rot. Bonds4

About 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone

1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone (PubChem CID 160918607) has the molecular formula C17H9BrF8O4 and a molecular weight of 509.14 g/mol. Its IUPAC name is 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone
PubChem CID160918607
Molecular FormulaC17H9BrF8O4
Molecular Weight509.14 g/mol
Exact Mass507.96
IUPAC Name1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone
SMILESO=C(c1ccc(Br)cc1OC(F)F)C(F)(F)F.O=C(c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C9H4BrF5O2.C8H5F3O2/c10-4-1-2-5(7(16)9(13,14)15)6(3-4)17-8(11)12;9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-3,8H;1-4,12H
InChIKeySRSQUKIWQMYWSH-UHFFFAOYSA-N
XLogP5.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.14
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-2-(difluoromethoxy)-1-methylbenzene
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tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
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4-bromo-3-(difluoromethoxy)benzoic acid;ethane
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CID 165470470
[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 171037100
N'-(4-bromobenzoyl)-3-(difluoromethoxy)benzohydrazide
CID 7945561
4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzoyl chloride
CID 175381485
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone (CID 160918607) is 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone is O=C(c1ccc(Br)cc1OC(F)F)C(F)(F)F.O=C(c1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone?
The InChIKey is SRSQUKIWQMYWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5O2.C8H5F3O2/c10-4-1-2-5(7(16)9(13,14)15)6(3-4)17-8(11)12;9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-3,8H;1-4,12H.
What are the key properties of 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone?
1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone has a molecular weight of 509.14 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 160918607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).