1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione

C16H9Br2F5N2O3 — CID 158229302

IUPAC1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(Br)nc1.O=C(c1ccc(Br)nc1)C(F)F
InChIInChI=1S/C9H5BrF3NO2.C7H4BrF2NO/c10-8-2-1-5(4-14-8)6(15)3-7(16)9(11,12)13;8-5-2-1-4(3-11-5)6(12)7(9)10/h1-2,4H,3H2;1-3,7H
InChIKeyGEEJDDGBHNQRSB-UHFFFAOYSA-N
MW532.06 g/mol
LogP4.84
Rot. Bonds5

About 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione

1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 158229302) has the molecular formula C16H9Br2F5N2O3 and a molecular weight of 532.06 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID158229302
Molecular FormulaC16H9Br2F5N2O3
Molecular Weight532.06 g/mol
Exact Mass529.89
IUPAC Name1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(Br)nc1.O=C(c1ccc(Br)nc1)C(F)F
InChIInChI=1S/C9H5BrF3NO2.C7H4BrF2NO/c10-8-2-1-5(4-14-8)6(15)3-7(16)9(11,12)13;8-5-2-1-4(3-11-5)6(12)7(9)10/h1-2,4H,3H2;1-3,7H
InChIKeyGEEJDDGBHNQRSB-UHFFFAOYSA-N
XLogP4.84
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid
CID 22489148
6-bromo-N-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 66465126
2,2-difluoro-1-(6-methyl-3-pyridinyl)ethanone
CID 112574268
6-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxamide
CID 66462180
6-bromo-N-(4,4,4-trifluorobutyl)pyridine-3-carboxamide
CID 79420880
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 86642185
1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503065
4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione
CID 22316772
3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
CID 169459942
4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione
CID 162686719
N-(3-amino-3-oxopropyl)-6-bromopyridine-3-carboxamide
CID 66463277

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione (CID 158229302) is 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(Br)nc1.O=C(c1ccc(Br)nc1)C(F)F.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is GEEJDDGBHNQRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO2.C7H4BrF2NO/c10-8-2-1-5(4-14-8)6(15)3-7(16)9(11,12)13;8-5-2-1-4(3-11-5)6(12)7(9)10/h1-2,4H,3H2;1-3,7H.
What are the key properties of 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione?
1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 532.06 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 158229302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).