4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one

C10H9F2NO4 — CID 10868546

IUPAC4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
SMILESO=C(CC(O)C(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9F2NO4/c11-10(12)9(15)5-8(14)6-1-3-7(4-2-6)13(16)17/h1-4,9-10,15H,5H2
InChIKeyARHOEUSCHZLADD-UHFFFAOYSA-N
MW245.18 g/mol
LogP1.79
Rot. Bonds5

About 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one

4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one (PubChem CID 10868546) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
PubChem CID10868546
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
SMILESO=C(CC(O)C(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9F2NO4/c11-10(12)9(15)5-8(14)6-1-3-7(4-2-6)13(16)17/h1-4,9-10,15H,5H2
InChIKeyARHOEUSCHZLADD-UHFFFAOYSA-N
XLogP1.79
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030
1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
CID 155801921
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
CID 102031562
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one
CID 71538013

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one?
The IUPAC name of 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one (CID 10868546) is 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one.
What is the SMILES notation for 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one?
The canonical SMILES for 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one is O=C(CC(O)C(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one?
The InChIKey is ARHOEUSCHZLADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c11-10(12)9(15)5-8(14)6-1-3-7(4-2-6)13(16)17/h1-4,9-10,15H,5H2.
What are the key properties of 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one?
4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one has a molecular weight of 245.18 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one is sourced from PubChem (CID 10868546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).