(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one

C10H10BrClO2 — CID 93257982

IUPAC(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Br)cc1Cl
InChIInChI=1S/C10H10BrClO2/c1-6(11)10(13)7-3-4-9(14-2)8(12)5-7/h3-6H,1-2H3/t6-/m0/s1
InChIKeyXXGTZRPNCKOTRR-LURJTMIESA-N
MW277.55 g/mol
LogP3.31
Rot. Bonds3

About (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one

(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one (PubChem CID 93257982) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
PubChem CID93257982
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Br)cc1Cl
InChIInChI=1S/C10H10BrClO2/c1-6(11)10(13)7-3-4-9(14-2)8(12)5-7/h3-6H,1-2H3/t6-/m0/s1
InChIKeyXXGTZRPNCKOTRR-LURJTMIESA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
CID 18706103
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
CID 131346277
2-amino-1-(3-chloro-4-methoxyphenyl)-3-hydroxypropan-1-one
CID 116920607
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
[1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate
CID 156850127
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952367
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one (CID 93257982) is (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)[C@H](C)Br)cc1Cl.
What is the InChIKey of (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one?
The InChIKey is XXGTZRPNCKOTRR-LURJTMIESA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6(11)10(13)7-3-4-9(14-2)8(12)5-7/h3-6H,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one?
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one has a molecular weight of 277.55 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 93257982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).