(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one

C12H12BrF3O3 — CID 158949702

IUPAC(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one
SMILESO=C(CC[C@H](O)[C@@H](O)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C12H12BrF3O3/c13-8-3-1-2-7(6-8)11(19)9(17)4-5-10(18)12(14,15)16/h1-3,6,9,11,17,19H,4-5H2/t9-,11-/m0/s1
InChIKeyOJYCWAORKNIVIQ-ONGXEEELSA-N
MW341.12 g/mol
LogP2.76
Rot. Bonds5

About (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one

(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one (PubChem CID 158949702) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one.

Molecular Properties

Compound Name(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one
PubChem CID158949702
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one
SMILESO=C(CC[C@H](O)[C@@H](O)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C12H12BrF3O3/c13-8-3-1-2-7(6-8)11(19)9(17)4-5-10(18)12(14,15)16/h1-3,6,9,11,17,19H,4-5H2/t9-,11-/m0/s1
InChIKeyOJYCWAORKNIVIQ-ONGXEEELSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-2,2,2-trifluoroethanol
CID 23423062
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CID 76624635
4-azido-1-(3-bromophenyl)butane-1,2-diol
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1-(3-bromophenyl)-2-chloro-2,2-difluoroethanol
CID 143865225
3-(3-bromophenyl)-2,3-dihydroxypropanamide
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(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one
CID 162539698
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 66205536
(2S)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 174944828
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
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4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one?
The IUPAC name of (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one (CID 158949702) is (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one.
What is the SMILES notation for (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one?
The canonical SMILES for (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one is O=C(CC[C@H](O)[C@@H](O)c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one?
The InChIKey is OJYCWAORKNIVIQ-ONGXEEELSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c13-8-3-1-2-7(6-8)11(19)9(17)4-5-10(18)12(14,15)16/h1-3,6,9,11,17,19H,4-5H2/t9-,11-/m0/s1.
What are the key properties of (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one?
(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one has a molecular weight of 341.12 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one is sourced from PubChem (CID 158949702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).