(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one

C10H8BrCl3O2 — CID 766976

IUPAC(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
SMILESO=C(C[C@@H](O)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrCl3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4,9,16H,5H2/t9-/m1/s1
InChIKeyACTXJPUTDGCSGH-SECBINFHSA-N
MW346.44 g/mol
LogP3.75
Rot. Bonds3

About (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one

(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one (PubChem CID 766976) has the molecular formula C10H8BrCl3O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
PubChem CID766976
Molecular FormulaC10H8BrCl3O2
Molecular Weight346.44 g/mol
Exact Mass343.88
IUPAC Name(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
SMILESO=C(C[C@@H](O)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrCl3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4,9,16H,5H2/t9-/m1/s1
InChIKeyACTXJPUTDGCSGH-SECBINFHSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
CID 2775711
3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
CID 46929386
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate
CID 102105842
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
1-(4-bromophenyl)-2-(tribromo-λ4-tellanyl)ethanone
CID 134926841

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one?
The IUPAC name of (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one (CID 766976) is (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one?
The canonical SMILES for (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one is O=C(C[C@@H](O)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one?
The InChIKey is ACTXJPUTDGCSGH-SECBINFHSA-N. The full InChI is InChI=1S/C10H8BrCl3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4,9,16H,5H2/t9-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one?
(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one has a molecular weight of 346.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one is sourced from PubChem (CID 766976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).