2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone

C9H6BrClF2O2 — CID 130136738

IUPAC2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone
SMILESCOc1ccc(Cl)c(C(=O)C(F)(F)Br)c1
InChIInChI=1S/C9H6BrClF2O2/c1-15-5-2-3-7(11)6(4-5)8(14)9(10,12)13/h2-4H,1H3
InChIKeyYKGOEXJAXKIWEE-UHFFFAOYSA-N
MW299.50 g/mol
LogP3.52
Rot. Bonds3

About 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone

2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone (PubChem CID 130136738) has the molecular formula C9H6BrClF2O2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone
PubChem CID130136738
Molecular FormulaC9H6BrClF2O2
Molecular Weight299.50 g/mol
Exact Mass297.92
IUPAC Name2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone
SMILESCOc1ccc(Cl)c(C(=O)C(F)(F)Br)c1
InChIInChI=1S/C9H6BrClF2O2/c1-15-5-2-3-7(11)6(4-5)8(14)9(10,12)13/h2-4H,1H3
InChIKeyYKGOEXJAXKIWEE-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 53.52
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-(2,5-dimethoxyphenyl)-2,2-difluoroethanone
CID 146006289
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
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1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 130136741
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
methyl 2-[(2-chloro-5-methoxybenzoyl)amino]-2-oxoacetate
CID 174480736
(1E)-2-chloro-N-hydroxy-5-methoxybenzenecarboximidoyl chloride
CID 88769229
5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
CID 146009620
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
1-(2-chloro-4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116918735
N-(2-chloro-5-methoxyphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103733277
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078
(2-chloro-5-methoxyphenyl)-trifluoroboranuide
CID 63675456

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone?
The IUPAC name of 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone (CID 130136738) is 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone?
The canonical SMILES for 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone is COc1ccc(Cl)c(C(=O)C(F)(F)Br)c1.
What is the InChIKey of 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone?
The InChIKey is YKGOEXJAXKIWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF2O2/c1-15-5-2-3-7(11)6(4-5)8(14)9(10,12)13/h2-4H,1H3.
What are the key properties of 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone?
2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone has a molecular weight of 299.50 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 130136738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).