1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone

C9H5BrF4O — CID 164895160

IUPAC1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone
SMILESCc1c(Br)cc(C(=O)C(F)F)c(F)c1F
InChIInChI=1S/C9H5BrF4O/c1-3-5(10)2-4(7(12)6(3)11)8(15)9(13)14/h2,9H,1H3
InChIKeyMJBVNVMQHUWYLE-UHFFFAOYSA-N
MW285.03 g/mol
LogP3.48
Rot. Bonds2

About 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone

1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone (PubChem CID 164895160) has the molecular formula C9H5BrF4O and a molecular weight of 285.03 g/mol. Its IUPAC name is 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone
PubChem CID164895160
Molecular FormulaC9H5BrF4O
Molecular Weight285.03 g/mol
Exact Mass283.95
IUPAC Name1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone
SMILESCc1c(Br)cc(C(=O)C(F)F)c(F)c1F
InChIInChI=1S/C9H5BrF4O/c1-3-5(10)2-4(7(12)6(3)11)8(15)9(13)14/h2,9H,1H3
InChIKeyMJBVNVMQHUWYLE-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.03
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone?
The IUPAC name of 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone (CID 164895160) is 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone?
The canonical SMILES for 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone is Cc1c(Br)cc(C(=O)C(F)F)c(F)c1F.
What is the InChIKey of 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone?
The InChIKey is MJBVNVMQHUWYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O/c1-3-5(10)2-4(7(12)6(3)11)8(15)9(13)14/h2,9H,1H3.
What are the key properties of 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone?
1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone has a molecular weight of 285.03 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 164895160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).