1-(4-fluorophenyl)-2-nitrobutan-1-one

C10H10FNO3 — CID 11665643

IUPAC1-(4-fluorophenyl)-2-nitrobutan-1-one
SMILESCCC(C(=O)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H10FNO3/c1-2-9(12(14)15)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3
InChIKeyRFKSFJGGFQFRMW-UHFFFAOYSA-N
MW211.19 g/mol
LogP2.06
Rot. Bonds4

About 1-(4-fluorophenyl)-2-nitrobutan-1-one

1-(4-fluorophenyl)-2-nitrobutan-1-one (PubChem CID 11665643) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-nitrobutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-nitrobutan-1-one
PubChem CID11665643
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name1-(4-fluorophenyl)-2-nitrobutan-1-one
SMILESCCC(C(=O)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H10FNO3/c1-2-9(12(14)15)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3
InChIKeyRFKSFJGGFQFRMW-UHFFFAOYSA-N
XLogP2.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
1-(4-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 116923852
2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione
CID 141384133
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
2-[ethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 43794816
N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide
CID 169493627
1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one
CID 174893820
2-butan-2-yloxy-1-(4-fluorophenyl)ethanone
CID 60902739
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-nitrobutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-nitrobutan-1-one (CID 11665643) is 1-(4-fluorophenyl)-2-nitrobutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-nitrobutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-nitrobutan-1-one is CCC(C(=O)c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-2-nitrobutan-1-one?
The InChIKey is RFKSFJGGFQFRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c1-2-9(12(14)15)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-nitrobutan-1-one?
1-(4-fluorophenyl)-2-nitrobutan-1-one has a molecular weight of 211.19 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-nitrobutan-1-one is sourced from PubChem (CID 11665643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).