3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one

C12H7Br2F3O3 — CID 162539220

IUPAC3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one
SMILESO=C1OC([C@H](O)c2ccc(C(F)(F)F)cc2)C(Br)=C1Br
InChIInChI=1S/C12H7Br2F3O3/c13-7-8(14)11(19)20-10(7)9(18)5-1-3-6(4-2-5)12(15,16)17/h1-4,9-10,18H/t9-,10?/m1/s1
InChIKeyYXFHFWFAWLCEGI-YHMJZVADSA-N
MW415.99 g/mol
LogP3.67
Rot. Bonds2

About 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one

3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one (PubChem CID 162539220) has the molecular formula C12H7Br2F3O3 and a molecular weight of 415.99 g/mol. Its IUPAC name is 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one
PubChem CID162539220
Molecular FormulaC12H7Br2F3O3
Molecular Weight415.99 g/mol
Exact Mass413.87
IUPAC Name3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one
SMILESO=C1OC([C@H](O)c2ccc(C(F)(F)F)cc2)C(Br)=C1Br
InChIInChI=1S/C12H7Br2F3O3/c13-7-8(14)11(19)20-10(7)9(18)5-1-3-6(4-2-5)12(15,16)17/h1-4,9-10,18H/t9-,10?/m1/s1
InChIKeyYXFHFWFAWLCEGI-YHMJZVADSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 61100365
cyclobutyl-[4-(trifluoromethyl)phenyl]methanol
CID 64986363
(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one
CID 102316755
cyclooctyl-[4-(trifluoromethyl)phenyl]methanol
CID 80603410
(2R)-2-(2-methylprop-2-enyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 164513778
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethanol
CID 79016422
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86315213
[dimethyl(phenyl)silyl]-[4-(trifluoromethyl)phenyl]methanol
CID 56933855
2-bromo-1-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 54412235
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one?
The IUPAC name of 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one (CID 162539220) is 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one.
What is the SMILES notation for 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one?
The canonical SMILES for 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one is O=C1OC([C@H](O)c2ccc(C(F)(F)F)cc2)C(Br)=C1Br.
What is the InChIKey of 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one?
The InChIKey is YXFHFWFAWLCEGI-YHMJZVADSA-N. The full InChI is InChI=1S/C12H7Br2F3O3/c13-7-8(14)11(19)20-10(7)9(18)5-1-3-6(4-2-5)12(15,16)17/h1-4,9-10,18H/t9-,10?/m1/s1.
What are the key properties of 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one?
3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one has a molecular weight of 415.99 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2H-furan-5-one is sourced from PubChem (CID 162539220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).