(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one

C11H13BrO2 — CID 129404262

IUPAC(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-7,11,14H,1-2H3/t7-,11-/m0/s1
InChIKeyFSNZIXBQKYOTLP-CPCISQLKSA-N
MW257.13 g/mol
LogP2.71
Rot. Bonds3

About (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one

(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one (PubChem CID 129404262) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
PubChem CID129404262
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-7,11,14H,1-2H3/t7-,11-/m0/s1
InChIKeyFSNZIXBQKYOTLP-CPCISQLKSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
[1-(4-bromophenyl)-1-hydroxypropan-2-yl] formate
CID 142779505
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
1-(4-bromophenyl)-2-methylbut-3-en-1-ol
CID 14111207
N-[1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-hydroxy-2-methylpropanamide
CID 119035408
3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
1,2-bis(4-bromophenyl)butane-1,3-dione
CID 57266867
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one (CID 129404262) is (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one is CC(=O)[C@H](C)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one?
The InChIKey is FSNZIXBQKYOTLP-CPCISQLKSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-7,11,14H,1-2H3/t7-,11-/m0/s1.
What are the key properties of (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one?
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one has a molecular weight of 257.13 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 129404262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).